[1-(4-chlorobenzoyl)piperidin-3-yl]-(4-methyl-1,4-diazepan-1-yl)methanone

C19H26ClN3O2 — CID 78769153

IUPAC[1-(4-chlorobenzoyl)piperidin-3-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCN1CCCN(C(=O)C2CCCN(C(=O)c3ccc(Cl)cc3)C2)CC1
InChIInChI=1S/C19H26ClN3O2/c1-21-9-3-11-22(13-12-21)19(25)16-4-2-10-23(14-16)18(24)15-5-7-17(20)8-6-15/h5-8,16H,2-4,9-14H2,1H3
InChIKeyNNIGLSMIWRVDSO-UHFFFAOYSA-N
MW363.89 g/mol
LogP2.36
Rot. Bonds2

About [1-(4-chlorobenzoyl)piperidin-3-yl]-(4-methyl-1,4-diazepan-1-yl)methanone

[1-(4-chlorobenzoyl)piperidin-3-yl]-(4-methyl-1,4-diazepan-1-yl)methanone (PubChem CID 78769153) has the molecular formula C19H26ClN3O2 and a molecular weight of 363.89 g/mol. Its IUPAC name is [1-(4-chlorobenzoyl)piperidin-3-yl]-(4-methyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name[1-(4-chlorobenzoyl)piperidin-3-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
PubChem CID78769153
Molecular FormulaC19H26ClN3O2
Molecular Weight363.89 g/mol
Exact Mass363.17
IUPAC Name[1-(4-chlorobenzoyl)piperidin-3-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCN1CCCN(C(=O)C2CCCN(C(=O)c3ccc(Cl)cc3)C2)CC1
InChIInChI=1S/C19H26ClN3O2/c1-21-9-3-11-22(13-12-21)19(25)16-4-2-10-23(14-16)18(24)15-5-7-17(20)8-6-15/h5-8,16H,2-4,9-14H2,1H3
InChIKeyNNIGLSMIWRVDSO-UHFFFAOYSA-N
XLogP2.36
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.89
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(4-chlorobenzoyl)piperidin-3-yl]-(3,5-dimethylpiperidin-1-yl)methanone
CID 42908642
[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-cyclopropylmethanone
CID 110797025
[(3R)-3-aminopyrrolidin-1-yl]-[1-(4-chlorobenzoyl)piperidin-3-yl]methanone
CID 119410324
[(3R)-1-(4-chlorobenzoyl)piperidin-3-yl]-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methanone
CID 31489709
N-(4-chlorophenyl)-4-(1-methylpiperidine-3-carbonyl)-1,4-diazepane-1-carboxamide
CID 138809661
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(4-chlorobenzoyl)piperidin-3-yl]methanone
CID 120658106
[(3S)-1-[5-(4-chlorobenzoyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 95052842
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(4-chlorobenzoyl)piperidin-3-yl]methanone;hydrochloride
CID 120658105
azepan-1-yl-[1-(3-chlorobenzoyl)piperidin-3-yl]methanone
CID 662429
[(3R)-1-(4-chlorobenzoyl)piperidin-3-yl]-(4-pyridin-1-ium-2-ylpiperazin-1-yl)methanone
CID 8004058
[(3R)-1-(4-fluorobenzoyl)piperidin-3-yl]-piperidin-1-ylmethanone
CID 936701
[1-(4-methylbenzoyl)piperidin-4-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 118775973

Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorobenzoyl)piperidin-3-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of [1-(4-chlorobenzoyl)piperidin-3-yl]-(4-methyl-1,4-diazepan-1-yl)methanone (CID 78769153) is [1-(4-chlorobenzoyl)piperidin-3-yl]-(4-methyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for [1-(4-chlorobenzoyl)piperidin-3-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for [1-(4-chlorobenzoyl)piperidin-3-yl]-(4-methyl-1,4-diazepan-1-yl)methanone is CN1CCCN(C(=O)C2CCCN(C(=O)c3ccc(Cl)cc3)C2)CC1.
What is the InChIKey of [1-(4-chlorobenzoyl)piperidin-3-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The InChIKey is NNIGLSMIWRVDSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN3O2/c1-21-9-3-11-22(13-12-21)19(25)16-4-2-10-23(14-16)18(24)15-5-7-17(20)8-6-15/h5-8,16H,2-4,9-14H2,1H3.
What are the key properties of [1-(4-chlorobenzoyl)piperidin-3-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
[1-(4-chlorobenzoyl)piperidin-3-yl]-(4-methyl-1,4-diazepan-1-yl)methanone has a molecular weight of 363.89 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorobenzoyl)piperidin-3-yl]-(4-methyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 78769153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).