3-chloro-N-[[4-[4-[(3,4-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]phenyl]methyl]-2-methylbenzamide

C29H34ClN3O3 — CID 23108891

IUPAC3-chloro-N-[[4-[4-[(3,4-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]phenyl]methyl]-2-methylbenzamide
SMILESCOc1ccc(CN2CCCN(c3ccc(CNC(=O)c4cccc(Cl)c4C)cc3)CC2)cc1OC
InChIInChI=1S/C29H34ClN3O3/c1-21-25(6-4-7-26(21)30)29(34)31-19-22-8-11-24(12-9-22)33-15-5-14-32(16-17-33)20-23-10-13-27(35-2)28(18-23)36-3/h4,6-13,18H,5,14-17,19-20H2,1-3H3,(H,31,34)
InChIKeyPHCNBTQZMMCAMT-UHFFFAOYSA-N
MW508.06 g/mol
LogP5.31
Rot. Bonds8

About 3-chloro-N-[[4-[4-[(3,4-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]phenyl]methyl]-2-methylbenzamide

3-chloro-N-[[4-[4-[(3,4-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]phenyl]methyl]-2-methylbenzamide (PubChem CID 23108891) has the molecular formula C29H34ClN3O3 and a molecular weight of 508.06 g/mol. Its IUPAC name is 3-chloro-N-[[4-[4-[(3,4-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]phenyl]methyl]-2-methylbenzamide.

Molecular Properties

Compound Name3-chloro-N-[[4-[4-[(3,4-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]phenyl]methyl]-2-methylbenzamide
PubChem CID23108891
Molecular FormulaC29H34ClN3O3
Molecular Weight508.06 g/mol
Exact Mass507.23
IUPAC Name3-chloro-N-[[4-[4-[(3,4-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]phenyl]methyl]-2-methylbenzamide
SMILESCOc1ccc(CN2CCCN(c3ccc(CNC(=O)c4cccc(Cl)c4C)cc3)CC2)cc1OC
InChIInChI=1S/C29H34ClN3O3/c1-21-25(6-4-7-26(21)30)29(34)31-19-22-8-11-24(12-9-22)33-15-5-14-32(16-17-33)20-23-10-13-27(35-2)28(18-23)36-3/h4,6-13,18H,5,14-17,19-20H2,1-3H3,(H,31,34)
InChIKeyPHCNBTQZMMCAMT-UHFFFAOYSA-N
XLogP5.31
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.06
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[[3-[4-[(3-chloro-4-methoxyphenyl)methyl]piperazin-1-yl]phenyl]methyl]-2-methylbenzamide
CID 23108590
N-[[3-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]phenyl]methyl]-2-fluorobenzamide
CID 23108490
3-chloro-N-[[2-[4-cyano-1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-1,3-thiazol-5-yl]methyl]-2-methylbenzamide
CID 23108593
3-chloro-N-[[4-[4-[(3,4-dimethoxyphenyl)methyl]-3-methylpiperazin-1-yl]-1,3-thiazol-5-yl]methyl]-2-methylbenzamide
CID 23108802
4-amino-5-chloro-2-methoxy-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzamide
CID 119836255
N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methoxy-5-methylbenzamide
CID 55746600
N-[(3,4-dimethoxyphenyl)methyl]-2-(4-pyrrolidin-1-ylanilino)acetamide
CID 109003193
2-methoxy-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]benzamide
CID 17437691
4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-N-[(3-methylphenyl)methyl]benzamide
CID 42858721
N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 60602273
(2-chlorophenyl)-[4-[(4-methoxy-3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 110399284
2-(3,4-dimethoxyphenyl)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]acetamide
CID 55815087

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[4-[4-[(3,4-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]phenyl]methyl]-2-methylbenzamide?
The IUPAC name of 3-chloro-N-[[4-[4-[(3,4-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]phenyl]methyl]-2-methylbenzamide (CID 23108891) is 3-chloro-N-[[4-[4-[(3,4-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]phenyl]methyl]-2-methylbenzamide.
What is the SMILES notation for 3-chloro-N-[[4-[4-[(3,4-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]phenyl]methyl]-2-methylbenzamide?
The canonical SMILES for 3-chloro-N-[[4-[4-[(3,4-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]phenyl]methyl]-2-methylbenzamide is COc1ccc(CN2CCCN(c3ccc(CNC(=O)c4cccc(Cl)c4C)cc3)CC2)cc1OC.
What is the InChIKey of 3-chloro-N-[[4-[4-[(3,4-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]phenyl]methyl]-2-methylbenzamide?
The InChIKey is PHCNBTQZMMCAMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN3O3/c1-21-25(6-4-7-26(21)30)29(34)31-19-22-8-11-24(12-9-22)33-15-5-14-32(16-17-33)20-23-10-13-27(35-2)28(18-23)36-3/h4,6-13,18H,5,14-17,19-20H2,1-3H3,(H,31,34).
What are the key properties of 3-chloro-N-[[4-[4-[(3,4-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]phenyl]methyl]-2-methylbenzamide?
3-chloro-N-[[4-[4-[(3,4-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]phenyl]methyl]-2-methylbenzamide has a molecular weight of 508.06 g/mol, XLogP of 5.31, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[4-[4-[(3,4-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]phenyl]methyl]-2-methylbenzamide is sourced from PubChem (CID 23108891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).