1-[3-[4-[2-(4-chloronaphthalen-1-yl)oxyethyl]piperazin-1-yl]propyl]-8-methoxy-3-methyl-7H-cyclohepta[b]pyrrole;N-[(2-ethylphenyl)methyl]acetamide

C41H51ClN4O3 — CID 143503440

IUPAC1-[3-[4-[2-(4-chloronaphthalen-1-yl)oxyethyl]piperazin-1-yl]propyl]-8-methoxy-3-methyl-7H-cyclohepta[b]pyrrole;N-[(2-ethylphenyl)methyl]acetamide
SMILESCCc1ccccc1CNC(C)=O.COC1=c2c(c(C)cn2CCCN2CCN(CCOc3ccc(Cl)c4ccccc34)CC2)=CC=CC1
InChIInChI=1S/C30H36ClN3O2.C11H15NO/c1-23-22-34(30-24(23)8-5-6-11-29(30)35-2)15-7-14-32-16-18-33(19-17-32)20-21-36-28-13-12-27(31)25-9-3-4-10-26(25)28;1-3-10-6-4-5-7-11(10)8-12-9(2)13/h3-6,8-10,12-13,22H,7,11,14-21H2,1-2H3;4-7H,3,8H2,1-2H3,(H,12,13)
InChIKeyHCUIWNVZFOSTNO-UHFFFAOYSA-N
MW683.34 g/mol
LogP6.07
Rot. Bonds12

About 1-[3-[4-[2-(4-chloronaphthalen-1-yl)oxyethyl]piperazin-1-yl]propyl]-8-methoxy-3-methyl-7H-cyclohepta[b]pyrrole;N-[(2-ethylphenyl)methyl]acetamide

1-[3-[4-[2-(4-chloronaphthalen-1-yl)oxyethyl]piperazin-1-yl]propyl]-8-methoxy-3-methyl-7H-cyclohepta[b]pyrrole;N-[(2-ethylphenyl)methyl]acetamide (PubChem CID 143503440) has the molecular formula C41H51ClN4O3 and a molecular weight of 683.34 g/mol. Its IUPAC name is 1-[3-[4-[2-(4-chloronaphthalen-1-yl)oxyethyl]piperazin-1-yl]propyl]-8-methoxy-3-methyl-7H-cyclohepta[b]pyrrole;N-[(2-ethylphenyl)methyl]acetamide.

Molecular Properties

Compound Name1-[3-[4-[2-(4-chloronaphthalen-1-yl)oxyethyl]piperazin-1-yl]propyl]-8-methoxy-3-methyl-7H-cyclohepta[b]pyrrole;N-[(2-ethylphenyl)methyl]acetamide
PubChem CID143503440
Molecular FormulaC41H51ClN4O3
Molecular Weight683.34 g/mol
Exact Mass682.36
IUPAC Name1-[3-[4-[2-(4-chloronaphthalen-1-yl)oxyethyl]piperazin-1-yl]propyl]-8-methoxy-3-methyl-7H-cyclohepta[b]pyrrole;N-[(2-ethylphenyl)methyl]acetamide
SMILESCCc1ccccc1CNC(C)=O.COC1=c2c(c(C)cn2CCCN2CCN(CCOc3ccc(Cl)c4ccccc34)CC2)=CC=CC1
InChIInChI=1S/C30H36ClN3O2.C11H15NO/c1-23-22-34(30-24(23)8-5-6-11-29(30)35-2)15-7-14-32-16-18-33(19-17-32)20-21-36-28-13-12-27(31)25-9-3-4-10-26(25)28;1-3-10-6-4-5-7-11(10)8-12-9(2)13/h3-6,8-10,12-13,22H,7,11,14-21H2,1-2H3;4-7H,3,8H2,1-2H3,(H,12,13)
InChIKeyHCUIWNVZFOSTNO-UHFFFAOYSA-N
XLogP6.07
TPSA58.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.34
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[3-[4-[2-(4-chloronaphthalen-1-yl)oxyethyl]piperazin-1-yl]propyl]-8-methoxy-3-methyl-7H-cyclohepta[b]pyrrole;N-[(2-ethylphenyl)methyl]acetamide with MolForge

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Related Compounds

1-[1-[3-[4-[2-(4-chloronaphthalen-1-yl)oxyethyl]piperazin-1-yl]propyl]-7-ethylindol-3-yl]ethanone
CID 58968460
7-methoxy-N-[(2-methylphenyl)methyl]-1-[3-[4-(2-phenoxyethyl)-1,4-diazepan-1-yl]propyl]indole-3-carboxamide
CID 58968285
N-[(3,4-dichlorophenyl)methyl]-7-ethyl-1-[3-[4-(3-phenoxypropyl)piperazin-1-yl]propyl]indole-3-carboxamide
CID 58967876
1-[2-[2-(4-chloronaphthalen-1-yl)oxyethoxy]ethyl]-4-methylpiperazine
CID 30088160
4-[2-(4-chloronaphthalen-1-yl)oxyethyl]morpholine
CID 868523
[1-[3-(7-ethyl-3-methylindol-1-yl)propyl]piperidin-4-yl]-phenylmethanone
CID 143503509
2-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 35803451
N-benzyl-7-ethyl-1-[3-[4-(2-phenoxyethyl)-1,4-diazepan-1-yl]propyl]indole-3-carboxamide;N-[(3,4-dichlorophenyl)methyl]-1-[3-[4-(3-phenoxypropyl)-1,4-diazepan-1-yl]propyl]-7-propan-2-yloxyindole-3-carboxamide;1-[3-[4-[2-(4-fluorophenoxy)ethyl]-1,4-diazepan-1-yl]propyl]-N-[(3-methylphenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide;N-[(3-methylphenyl)methyl]-1-[3-[4-(2-phenoxyethyl)-1,4-diazepan-1-yl]propyl]-7-propan-2-yloxyindole-3-carboxamide;N-[(3-methylphenyl)methyl]-1-[3-[4-(2-phenoxyethyl)piperidin-1-yl]propyl]-7-propan-2-yloxyindole-3-carboxamide;N-[(3-methylphenyl)methyl]-1-[3-[4-(3-phenoxypropyl)-1,4-diazepan-1-yl]propyl]-7-propan-2-yloxyindole-3-carboxamide
CID 158024197
N-[(2-chlorophenyl)methyl]-4-(3-methoxypropyl)piperazine-1-carboxamide
CID 113105167
N-[(2-hydroxyphenyl)methyl]-5-[4-(2-methoxyphenyl)piperazin-1-yl]pentanamide
CID 162643558
2-[4-(2-acetyloxyethyl)piperazin-1-yl]ethyl acetate;1-chloro-2-ethylbenzene
CID 19776566
1-[2-(4-methylnaphthalen-1-yl)oxyethyl]piperidine
CID 71054217

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[2-(4-chloronaphthalen-1-yl)oxyethyl]piperazin-1-yl]propyl]-8-methoxy-3-methyl-7H-cyclohepta[b]pyrrole;N-[(2-ethylphenyl)methyl]acetamide?
The IUPAC name of 1-[3-[4-[2-(4-chloronaphthalen-1-yl)oxyethyl]piperazin-1-yl]propyl]-8-methoxy-3-methyl-7H-cyclohepta[b]pyrrole;N-[(2-ethylphenyl)methyl]acetamide (CID 143503440) is 1-[3-[4-[2-(4-chloronaphthalen-1-yl)oxyethyl]piperazin-1-yl]propyl]-8-methoxy-3-methyl-7H-cyclohepta[b]pyrrole;N-[(2-ethylphenyl)methyl]acetamide.
What is the SMILES notation for 1-[3-[4-[2-(4-chloronaphthalen-1-yl)oxyethyl]piperazin-1-yl]propyl]-8-methoxy-3-methyl-7H-cyclohepta[b]pyrrole;N-[(2-ethylphenyl)methyl]acetamide?
The canonical SMILES for 1-[3-[4-[2-(4-chloronaphthalen-1-yl)oxyethyl]piperazin-1-yl]propyl]-8-methoxy-3-methyl-7H-cyclohepta[b]pyrrole;N-[(2-ethylphenyl)methyl]acetamide is CCc1ccccc1CNC(C)=O.COC1=c2c(c(C)cn2CCCN2CCN(CCOc3ccc(Cl)c4ccccc34)CC2)=CC=CC1.
What is the InChIKey of 1-[3-[4-[2-(4-chloronaphthalen-1-yl)oxyethyl]piperazin-1-yl]propyl]-8-methoxy-3-methyl-7H-cyclohepta[b]pyrrole;N-[(2-ethylphenyl)methyl]acetamide?
The InChIKey is HCUIWNVZFOSTNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClN3O2.C11H15NO/c1-23-22-34(30-24(23)8-5-6-11-29(30)35-2)15-7-14-32-16-18-33(19-17-32)20-21-36-28-13-12-27(31)25-9-3-4-10-26(25)28;1-3-10-6-4-5-7-11(10)8-12-9(2)13/h3-6,8-10,12-13,22H,7,11,14-21H2,1-2H3;4-7H,3,8H2,1-2H3,(H,12,13).
What are the key properties of 1-[3-[4-[2-(4-chloronaphthalen-1-yl)oxyethyl]piperazin-1-yl]propyl]-8-methoxy-3-methyl-7H-cyclohepta[b]pyrrole;N-[(2-ethylphenyl)methyl]acetamide?
1-[3-[4-[2-(4-chloronaphthalen-1-yl)oxyethyl]piperazin-1-yl]propyl]-8-methoxy-3-methyl-7H-cyclohepta[b]pyrrole;N-[(2-ethylphenyl)methyl]acetamide has a molecular weight of 683.34 g/mol, XLogP of 6.07, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[2-(4-chloronaphthalen-1-yl)oxyethyl]piperazin-1-yl]propyl]-8-methoxy-3-methyl-7H-cyclohepta[b]pyrrole;N-[(2-ethylphenyl)methyl]acetamide is sourced from PubChem (CID 143503440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).