(4-benzyl-1,4-diazepan-1-yl)-(3,4-dichlorophenyl)methanone

C19H20Cl2N2O — CID 23969197

IUPAC(4-benzyl-1,4-diazepan-1-yl)-(3,4-dichlorophenyl)methanone
SMILESO=C(c1ccc(Cl)c(Cl)c1)N1CCCN(Cc2ccccc2)CC1
InChIInChI=1S/C19H20Cl2N2O/c20-17-8-7-16(13-18(17)21)19(24)23-10-4-9-22(11-12-23)14-15-5-2-1-3-6-15/h1-3,5-8,13H,4,9-12,14H2
InChIKeyRUDUYOWLYGIZIO-UHFFFAOYSA-N
MW363.29 g/mol
LogP4.34
Rot. Bonds3

About (4-benzyl-1,4-diazepan-1-yl)-(3,4-dichlorophenyl)methanone

(4-benzyl-1,4-diazepan-1-yl)-(3,4-dichlorophenyl)methanone (PubChem CID 23969197) has the molecular formula C19H20Cl2N2O and a molecular weight of 363.29 g/mol. Its IUPAC name is (4-benzyl-1,4-diazepan-1-yl)-(3,4-dichlorophenyl)methanone.

Molecular Properties

Compound Name(4-benzyl-1,4-diazepan-1-yl)-(3,4-dichlorophenyl)methanone
PubChem CID23969197
Molecular FormulaC19H20Cl2N2O
Molecular Weight363.29 g/mol
Exact Mass362.10
IUPAC Name(4-benzyl-1,4-diazepan-1-yl)-(3,4-dichlorophenyl)methanone
SMILESO=C(c1ccc(Cl)c(Cl)c1)N1CCCN(Cc2ccccc2)CC1
InChIInChI=1S/C19H20Cl2N2O/c20-17-8-7-16(13-18(17)21)19(24)23-10-4-9-22(11-12-23)14-15-5-2-1-3-6-15/h1-3,5-8,13H,4,9-12,14H2
InChIKeyRUDUYOWLYGIZIO-UHFFFAOYSA-N
XLogP4.34
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.29
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3,4-dichlorophenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 23879138
(4-benzyl-1,4-diazepan-1-yl)-(2,5-dichlorophenyl)methanone
CID 18157465
(4-benzyl-1,4-diazepan-1-yl)-(4-methylphenyl)methanone
CID 23738787
(4-benzyl-1,4-diazepan-1-yl)-(3-bromophenyl)methanone
CID 23765712
(4-chloro-3-methylphenyl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 70719369
(4-benzyl-1,4-diazepan-1-yl)-(7-chloro-1,3-benzodioxol-5-yl)methanone
CID 30898510
(3,4-dichlorophenyl)-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 110423059
(4-benzylpiperazin-1-yl)-(2-pyrrolidin-1-yl-4-pyridinyl)methanone
CID 84574439
2-[[4-(4-benzyl-1,4-diazepane-1-carbonyl)phenyl]methyl]isoindole-1,3-dione
CID 32912923
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3,4-dichlorobenzamide
CID 2106255
[4-[(2-chlorophenyl)methyl]-1,4-diazepan-1-yl]-phenylmethanone
CID 86923546
(4-benzyl-1,4-diazepan-1-yl)-[3-(pyrimidin-2-ylamino)phenyl]methanone
CID 46605705

Frequently Asked Questions

What is the IUPAC name of (4-benzyl-1,4-diazepan-1-yl)-(3,4-dichlorophenyl)methanone?
The IUPAC name of (4-benzyl-1,4-diazepan-1-yl)-(3,4-dichlorophenyl)methanone (CID 23969197) is (4-benzyl-1,4-diazepan-1-yl)-(3,4-dichlorophenyl)methanone.
What is the SMILES notation for (4-benzyl-1,4-diazepan-1-yl)-(3,4-dichlorophenyl)methanone?
The canonical SMILES for (4-benzyl-1,4-diazepan-1-yl)-(3,4-dichlorophenyl)methanone is O=C(c1ccc(Cl)c(Cl)c1)N1CCCN(Cc2ccccc2)CC1.
What is the InChIKey of (4-benzyl-1,4-diazepan-1-yl)-(3,4-dichlorophenyl)methanone?
The InChIKey is RUDUYOWLYGIZIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N2O/c20-17-8-7-16(13-18(17)21)19(24)23-10-4-9-22(11-12-23)14-15-5-2-1-3-6-15/h1-3,5-8,13H,4,9-12,14H2.
What are the key properties of (4-benzyl-1,4-diazepan-1-yl)-(3,4-dichlorophenyl)methanone?
(4-benzyl-1,4-diazepan-1-yl)-(3,4-dichlorophenyl)methanone has a molecular weight of 363.29 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzyl-1,4-diazepan-1-yl)-(3,4-dichlorophenyl)methanone is sourced from PubChem (CID 23969197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).