6-chloro-N-[4-[4-(2-methoxyphenyl)-1,4-diazepan-1-yl]butyl]pyridine-3-carboxamide

C22H29ClN4O2 — CID 71658206

IUPAC6-chloro-N-[4-[4-(2-methoxyphenyl)-1,4-diazepan-1-yl]butyl]pyridine-3-carboxamide
SMILESCOc1ccccc1N1CCCN(CCCCNC(=O)c2ccc(Cl)nc2)CC1
InChIInChI=1S/C22H29ClN4O2/c1-29-20-8-3-2-7-19(20)27-14-6-13-26(15-16-27)12-5-4-11-24-22(28)18-9-10-21(23)25-17-18/h2-3,7-10,17H,4-6,11-16H2,1H3,(H,24,28)
InChIKeyPECGTMPBAIIWKZ-UHFFFAOYSA-N
MW416.95 g/mol
LogP3.47
Rot. Bonds8

About 6-chloro-N-[4-[4-(2-methoxyphenyl)-1,4-diazepan-1-yl]butyl]pyridine-3-carboxamide

6-chloro-N-[4-[4-(2-methoxyphenyl)-1,4-diazepan-1-yl]butyl]pyridine-3-carboxamide (PubChem CID 71658206) has the molecular formula C22H29ClN4O2 and a molecular weight of 416.95 g/mol. Its IUPAC name is 6-chloro-N-[4-[4-(2-methoxyphenyl)-1,4-diazepan-1-yl]butyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[4-[4-(2-methoxyphenyl)-1,4-diazepan-1-yl]butyl]pyridine-3-carboxamide
PubChem CID71658206
Molecular FormulaC22H29ClN4O2
Molecular Weight416.95 g/mol
Exact Mass416.20
IUPAC Name6-chloro-N-[4-[4-(2-methoxyphenyl)-1,4-diazepan-1-yl]butyl]pyridine-3-carboxamide
SMILESCOc1ccccc1N1CCCN(CCCCNC(=O)c2ccc(Cl)nc2)CC1
InChIInChI=1S/C22H29ClN4O2/c1-29-20-8-3-2-7-19(20)27-14-6-13-26(15-16-27)12-5-4-11-24-22(28)18-9-10-21(23)25-17-18/h2-3,7-10,17H,4-6,11-16H2,1H3,(H,24,28)
InChIKeyPECGTMPBAIIWKZ-UHFFFAOYSA-N
XLogP3.47
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.95
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3,4-dichloro-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzamide
CID 15050919
N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 141363458
4-tert-butyl-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzamide
CID 10971923
6-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]pyridine-3-carboxamide
CID 60668368
4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-N-(2-piperidin-1-ylethyl)benzamide
CID 46054193
3,5-dichloro-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]benzamide
CID 10024401
3-chloro-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]thiophene-2-carboxamide
CID 10364070
N-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butyl]-6-phenylpyridine-3-carboxamide
CID 59840227
N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-9H-fluorene-2-carboxamide
CID 15463155
4-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzamide
CID 51354851
2-iodo-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzamide
CID 11027407
N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]thiophene-2-carboxamide
CID 10248783

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[4-[4-(2-methoxyphenyl)-1,4-diazepan-1-yl]butyl]pyridine-3-carboxamide?
The IUPAC name of 6-chloro-N-[4-[4-(2-methoxyphenyl)-1,4-diazepan-1-yl]butyl]pyridine-3-carboxamide (CID 71658206) is 6-chloro-N-[4-[4-(2-methoxyphenyl)-1,4-diazepan-1-yl]butyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-chloro-N-[4-[4-(2-methoxyphenyl)-1,4-diazepan-1-yl]butyl]pyridine-3-carboxamide?
The canonical SMILES for 6-chloro-N-[4-[4-(2-methoxyphenyl)-1,4-diazepan-1-yl]butyl]pyridine-3-carboxamide is COc1ccccc1N1CCCN(CCCCNC(=O)c2ccc(Cl)nc2)CC1.
What is the InChIKey of 6-chloro-N-[4-[4-(2-methoxyphenyl)-1,4-diazepan-1-yl]butyl]pyridine-3-carboxamide?
The InChIKey is PECGTMPBAIIWKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN4O2/c1-29-20-8-3-2-7-19(20)27-14-6-13-26(15-16-27)12-5-4-11-24-22(28)18-9-10-21(23)25-17-18/h2-3,7-10,17H,4-6,11-16H2,1H3,(H,24,28).
What are the key properties of 6-chloro-N-[4-[4-(2-methoxyphenyl)-1,4-diazepan-1-yl]butyl]pyridine-3-carboxamide?
6-chloro-N-[4-[4-(2-methoxyphenyl)-1,4-diazepan-1-yl]butyl]pyridine-3-carboxamide has a molecular weight of 416.95 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[4-[4-(2-methoxyphenyl)-1,4-diazepan-1-yl]butyl]pyridine-3-carboxamide is sourced from PubChem (CID 71658206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).