N-[(4-chlorophenyl)methyl]-3-[3-methoxy-4-[2-(4-phenylpiperazin-1-yl)ethoxy]phenyl]propan-1-amine

C29H36ClN3O2 — CID 71277054

IUPACN-[(4-chlorophenyl)methyl]-3-[3-methoxy-4-[2-(4-phenylpiperazin-1-yl)ethoxy]phenyl]propan-1-amine
SMILESCOc1cc(CCCNCc2ccc(Cl)cc2)ccc1OCCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C29H36ClN3O2/c1-34-29-22-24(6-5-15-31-23-25-9-12-26(30)13-10-25)11-14-28(29)35-21-20-32-16-18-33(19-17-32)27-7-3-2-4-8-27/h2-4,7-14,22,31H,5-6,15-21,23H2,1H3
InChIKeyWHUGLKBCDDPIBL-UHFFFAOYSA-N
MW494.08 g/mol
LogP5.27
Rot. Bonds12

About N-[(4-chlorophenyl)methyl]-3-[3-methoxy-4-[2-(4-phenylpiperazin-1-yl)ethoxy]phenyl]propan-1-amine

N-[(4-chlorophenyl)methyl]-3-[3-methoxy-4-[2-(4-phenylpiperazin-1-yl)ethoxy]phenyl]propan-1-amine (PubChem CID 71277054) has the molecular formula C29H36ClN3O2 and a molecular weight of 494.08 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-3-[3-methoxy-4-[2-(4-phenylpiperazin-1-yl)ethoxy]phenyl]propan-1-amine.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-3-[3-methoxy-4-[2-(4-phenylpiperazin-1-yl)ethoxy]phenyl]propan-1-amine
PubChem CID71277054
Molecular FormulaC29H36ClN3O2
Molecular Weight494.08 g/mol
Exact Mass493.25
IUPAC NameN-[(4-chlorophenyl)methyl]-3-[3-methoxy-4-[2-(4-phenylpiperazin-1-yl)ethoxy]phenyl]propan-1-amine
SMILESCOc1cc(CCCNCc2ccc(Cl)cc2)ccc1OCCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C29H36ClN3O2/c1-34-29-22-24(6-5-15-31-23-25-9-12-26(30)13-10-25)11-14-28(29)35-21-20-32-16-18-33(19-17-32)27-7-3-2-4-8-27/h2-4,7-14,22,31H,5-6,15-21,23H2,1H3
InChIKeyWHUGLKBCDDPIBL-UHFFFAOYSA-N
XLogP5.27
TPSA36.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.08
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[4-methoxy-3-(2-phenylethoxy)phenyl]ethyl]-4-phenylpiperazine
CID 10788071
N-[(4-butoxy-3-methoxyphenyl)methyl]-3-phenylpropan-1-amine
CID 54804537
4-[3-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]propyl]morpholine
CID 170870265
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine
CID 111213771
1-[3-methoxy-4-[4-(4-phenylpiperazin-1-yl)butoxy]phenyl]ethanone
CID 18925
N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-phenylethanamine;hydrochloride
CID 17289851
1-[3-(3,4-dimethoxyphenyl)propyl]-4-(3-phenylpropyl)piperazine;dihydrochloride
CID 18933219
2-(2-methoxyphenoxy)-N-[(4-piperidin-1-ylphenyl)methyl]ethanamine
CID 55378414
1-[2-(4-benzyl-2-methoxyphenoxy)ethyl]pyrrolidine
CID 10638790
5-chloro-2-methoxy-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide
CID 42224442
N-[[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]propan-1-amine
CID 60881136
4-[3-[4-(3-chloropropoxy)-3-methoxyphenyl]propyl]morpholine
CID 170869317

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-3-[3-methoxy-4-[2-(4-phenylpiperazin-1-yl)ethoxy]phenyl]propan-1-amine?
The IUPAC name of N-[(4-chlorophenyl)methyl]-3-[3-methoxy-4-[2-(4-phenylpiperazin-1-yl)ethoxy]phenyl]propan-1-amine (CID 71277054) is N-[(4-chlorophenyl)methyl]-3-[3-methoxy-4-[2-(4-phenylpiperazin-1-yl)ethoxy]phenyl]propan-1-amine.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-3-[3-methoxy-4-[2-(4-phenylpiperazin-1-yl)ethoxy]phenyl]propan-1-amine?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-3-[3-methoxy-4-[2-(4-phenylpiperazin-1-yl)ethoxy]phenyl]propan-1-amine is COc1cc(CCCNCc2ccc(Cl)cc2)ccc1OCCN1CCN(c2ccccc2)CC1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-3-[3-methoxy-4-[2-(4-phenylpiperazin-1-yl)ethoxy]phenyl]propan-1-amine?
The InChIKey is WHUGLKBCDDPIBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClN3O2/c1-34-29-22-24(6-5-15-31-23-25-9-12-26(30)13-10-25)11-14-28(29)35-21-20-32-16-18-33(19-17-32)27-7-3-2-4-8-27/h2-4,7-14,22,31H,5-6,15-21,23H2,1H3.
What are the key properties of N-[(4-chlorophenyl)methyl]-3-[3-methoxy-4-[2-(4-phenylpiperazin-1-yl)ethoxy]phenyl]propan-1-amine?
N-[(4-chlorophenyl)methyl]-3-[3-methoxy-4-[2-(4-phenylpiperazin-1-yl)ethoxy]phenyl]propan-1-amine has a molecular weight of 494.08 g/mol, XLogP of 5.27, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-3-[3-methoxy-4-[2-(4-phenylpiperazin-1-yl)ethoxy]phenyl]propan-1-amine is sourced from PubChem (CID 71277054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).