[4-[(4-chloro-2-methylphenyl)methyl]-1,4-diazepan-1-yl]-pyridin-4-ylmethanone

C19H22ClN3O — CID 86795937

IUPAC[4-[(4-chloro-2-methylphenyl)methyl]-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
SMILESCc1cc(Cl)ccc1CN1CCCN(C(=O)c2ccncc2)CC1
InChIInChI=1S/C19H22ClN3O/c1-15-13-18(20)4-3-17(15)14-22-9-2-10-23(12-11-22)19(24)16-5-7-21-8-6-16/h3-8,13H,2,9-12,14H2,1H3
InChIKeyDLNWUGQPKDIBSB-UHFFFAOYSA-N
MW343.86 g/mol
LogP3.39
Rot. Bonds3

About [4-[(4-chloro-2-methylphenyl)methyl]-1,4-diazepan-1-yl]-pyridin-4-ylmethanone

[4-[(4-chloro-2-methylphenyl)methyl]-1,4-diazepan-1-yl]-pyridin-4-ylmethanone (PubChem CID 86795937) has the molecular formula C19H22ClN3O and a molecular weight of 343.86 g/mol. Its IUPAC name is [4-[(4-chloro-2-methylphenyl)methyl]-1,4-diazepan-1-yl]-pyridin-4-ylmethanone.

Molecular Properties

Compound Name[4-[(4-chloro-2-methylphenyl)methyl]-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
PubChem CID86795937
Molecular FormulaC19H22ClN3O
Molecular Weight343.86 g/mol
Exact Mass343.15
IUPAC Name[4-[(4-chloro-2-methylphenyl)methyl]-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
SMILESCc1cc(Cl)ccc1CN1CCCN(C(=O)c2ccncc2)CC1
InChIInChI=1S/C19H22ClN3O/c1-15-13-18(20)4-3-17(15)14-22-9-2-10-23(12-11-22)19(24)16-5-7-21-8-6-16/h3-8,13H,2,9-12,14H2,1H3
InChIKeyDLNWUGQPKDIBSB-UHFFFAOYSA-N
XLogP3.39
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.86
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(4-chloro-2-methylbenzoyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 86814208
(3-chlorophenyl)-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 38991861
(4-chloro-3-methylphenyl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 70719369
[4-[(4-chloro-2-methylphenyl)methylamino]piperidin-1-yl]-pyridin-4-ylmethanone
CID 91660684
[4-[(5-chloro-2-nitrophenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 75430648
N-[3-[4-[(4-chloro-2-methylphenyl)methyl]piperazine-1-carbonyl]phenyl]prop-2-enamide
CID 166412269
[4-(2,5-dichlorobenzoyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 108536545
[4-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 71855110
[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 86781778
(4-methylphenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 35856605
[4-[(5-chlorothiadiazol-4-yl)methyl]-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 56812940
(2-chloro-4,5-difluorophenyl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 70724703

Frequently Asked Questions

What is the IUPAC name of [4-[(4-chloro-2-methylphenyl)methyl]-1,4-diazepan-1-yl]-pyridin-4-ylmethanone?
The IUPAC name of [4-[(4-chloro-2-methylphenyl)methyl]-1,4-diazepan-1-yl]-pyridin-4-ylmethanone (CID 86795937) is [4-[(4-chloro-2-methylphenyl)methyl]-1,4-diazepan-1-yl]-pyridin-4-ylmethanone.
What is the SMILES notation for [4-[(4-chloro-2-methylphenyl)methyl]-1,4-diazepan-1-yl]-pyridin-4-ylmethanone?
The canonical SMILES for [4-[(4-chloro-2-methylphenyl)methyl]-1,4-diazepan-1-yl]-pyridin-4-ylmethanone is Cc1cc(Cl)ccc1CN1CCCN(C(=O)c2ccncc2)CC1.
What is the InChIKey of [4-[(4-chloro-2-methylphenyl)methyl]-1,4-diazepan-1-yl]-pyridin-4-ylmethanone?
The InChIKey is DLNWUGQPKDIBSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O/c1-15-13-18(20)4-3-17(15)14-22-9-2-10-23(12-11-22)19(24)16-5-7-21-8-6-16/h3-8,13H,2,9-12,14H2,1H3.
What are the key properties of [4-[(4-chloro-2-methylphenyl)methyl]-1,4-diazepan-1-yl]-pyridin-4-ylmethanone?
[4-[(4-chloro-2-methylphenyl)methyl]-1,4-diazepan-1-yl]-pyridin-4-ylmethanone has a molecular weight of 343.86 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-chloro-2-methylphenyl)methyl]-1,4-diazepan-1-yl]-pyridin-4-ylmethanone is sourced from PubChem (CID 86795937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).