N-[2-(3-chlorophenyl)-4-[4-(1-pentylbenzimidazol-2-yl)-1,4-diazepan-1-yl]butyl]-2,3,4-trimethoxy-N-methylbenzamide

C38H50ClN5O4 — CID 67652200

IUPACN-[2-(3-chlorophenyl)-4-[4-(1-pentylbenzimidazol-2-yl)-1,4-diazepan-1-yl]butyl]-2,3,4-trimethoxy-N-methylbenzamide
SMILESCCCCCn1c(N2CCCN(CCC(CN(C)C(=O)c3ccc(OC)c(OC)c3OC)c3cccc(Cl)c3)CC2)nc2ccccc21
InChIInChI=1S/C38H50ClN5O4/c1-6-7-10-22-44-33-16-9-8-15-32(33)40-38(44)43-21-12-20-42(24-25-43)23-19-29(28-13-11-14-30(39)26-28)27-41(2)37(45)31-17-18-34(46-3)36(48-5)35(31)47-4/h8-9,11,13-18,26,29H,6-7,10,12,19-25,27H2,1-5H3
InChIKeyTTWQABOMEZAWSI-UHFFFAOYSA-N
MW676.30 g/mol
LogP7.36
Rot. Bonds15

About N-[2-(3-chlorophenyl)-4-[4-(1-pentylbenzimidazol-2-yl)-1,4-diazepan-1-yl]butyl]-2,3,4-trimethoxy-N-methylbenzamide

N-[2-(3-chlorophenyl)-4-[4-(1-pentylbenzimidazol-2-yl)-1,4-diazepan-1-yl]butyl]-2,3,4-trimethoxy-N-methylbenzamide (PubChem CID 67652200) has the molecular formula C38H50ClN5O4 and a molecular weight of 676.30 g/mol. Its IUPAC name is N-[2-(3-chlorophenyl)-4-[4-(1-pentylbenzimidazol-2-yl)-1,4-diazepan-1-yl]butyl]-2,3,4-trimethoxy-N-methylbenzamide.

Molecular Properties

Compound NameN-[2-(3-chlorophenyl)-4-[4-(1-pentylbenzimidazol-2-yl)-1,4-diazepan-1-yl]butyl]-2,3,4-trimethoxy-N-methylbenzamide
PubChem CID67652200
Molecular FormulaC38H50ClN5O4
Molecular Weight676.30 g/mol
Exact Mass675.36
IUPAC NameN-[2-(3-chlorophenyl)-4-[4-(1-pentylbenzimidazol-2-yl)-1,4-diazepan-1-yl]butyl]-2,3,4-trimethoxy-N-methylbenzamide
SMILESCCCCCn1c(N2CCCN(CCC(CN(C)C(=O)c3ccc(OC)c(OC)c3OC)c3cccc(Cl)c3)CC2)nc2ccccc21
InChIInChI=1S/C38H50ClN5O4/c1-6-7-10-22-44-33-16-9-8-15-32(33)40-38(44)43-21-12-20-42(24-25-43)23-19-29(28-13-11-14-30(39)26-28)27-41(2)37(45)31-17-18-34(46-3)36(48-5)35(31)47-4/h8-9,11,13-18,26,29H,6-7,10,12,19-25,27H2,1-5H3
InChIKeyTTWQABOMEZAWSI-UHFFFAOYSA-N
XLogP7.36
TPSA72.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.30
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chlorophenyl)-4-[4-(1-pentylbenzimidazol-2-yl)-1,4-diazepan-1-yl]butyl]-2,3,4-trimethoxy-N-methylbenzamide?
The IUPAC name of N-[2-(3-chlorophenyl)-4-[4-(1-pentylbenzimidazol-2-yl)-1,4-diazepan-1-yl]butyl]-2,3,4-trimethoxy-N-methylbenzamide (CID 67652200) is N-[2-(3-chlorophenyl)-4-[4-(1-pentylbenzimidazol-2-yl)-1,4-diazepan-1-yl]butyl]-2,3,4-trimethoxy-N-methylbenzamide.
What is the SMILES notation for N-[2-(3-chlorophenyl)-4-[4-(1-pentylbenzimidazol-2-yl)-1,4-diazepan-1-yl]butyl]-2,3,4-trimethoxy-N-methylbenzamide?
The canonical SMILES for N-[2-(3-chlorophenyl)-4-[4-(1-pentylbenzimidazol-2-yl)-1,4-diazepan-1-yl]butyl]-2,3,4-trimethoxy-N-methylbenzamide is CCCCCn1c(N2CCCN(CCC(CN(C)C(=O)c3ccc(OC)c(OC)c3OC)c3cccc(Cl)c3)CC2)nc2ccccc21.
What is the InChIKey of N-[2-(3-chlorophenyl)-4-[4-(1-pentylbenzimidazol-2-yl)-1,4-diazepan-1-yl]butyl]-2,3,4-trimethoxy-N-methylbenzamide?
The InChIKey is TTWQABOMEZAWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50ClN5O4/c1-6-7-10-22-44-33-16-9-8-15-32(33)40-38(44)43-21-12-20-42(24-25-43)23-19-29(28-13-11-14-30(39)26-28)27-41(2)37(45)31-17-18-34(46-3)36(48-5)35(31)47-4/h8-9,11,13-18,26,29H,6-7,10,12,19-25,27H2,1-5H3.
What are the key properties of N-[2-(3-chlorophenyl)-4-[4-(1-pentylbenzimidazol-2-yl)-1,4-diazepan-1-yl]butyl]-2,3,4-trimethoxy-N-methylbenzamide?
N-[2-(3-chlorophenyl)-4-[4-(1-pentylbenzimidazol-2-yl)-1,4-diazepan-1-yl]butyl]-2,3,4-trimethoxy-N-methylbenzamide has a molecular weight of 676.30 g/mol, XLogP of 7.36, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chlorophenyl)-4-[4-(1-pentylbenzimidazol-2-yl)-1,4-diazepan-1-yl]butyl]-2,3,4-trimethoxy-N-methylbenzamide is sourced from PubChem (CID 67652200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).