(4-benzyl-1,4-diazepan-1-yl)-(2,5-dichlorophenyl)methanone

C19H20Cl2N2O — CID 18157465

IUPAC(4-benzyl-1,4-diazepan-1-yl)-(2,5-dichlorophenyl)methanone
SMILESO=C(c1cc(Cl)ccc1Cl)N1CCCN(Cc2ccccc2)CC1
InChIInChI=1S/C19H20Cl2N2O/c20-16-7-8-18(21)17(13-16)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
InChIKeyFYCUAESFPFARAA-UHFFFAOYSA-N
MW363.29 g/mol
LogP4.34
Rot. Bonds3

About (4-benzyl-1,4-diazepan-1-yl)-(2,5-dichlorophenyl)methanone

(4-benzyl-1,4-diazepan-1-yl)-(2,5-dichlorophenyl)methanone (PubChem CID 18157465) 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)-(2,5-dichlorophenyl)methanone.

Molecular Properties

Compound Name(4-benzyl-1,4-diazepan-1-yl)-(2,5-dichlorophenyl)methanone
PubChem CID18157465
Molecular FormulaC19H20Cl2N2O
Molecular Weight363.29 g/mol
Exact Mass362.10
IUPAC Name(4-benzyl-1,4-diazepan-1-yl)-(2,5-dichlorophenyl)methanone
SMILESO=C(c1cc(Cl)ccc1Cl)N1CCCN(Cc2ccccc2)CC1
InChIInChI=1S/C19H20Cl2N2O/c20-16-7-8-18(21)17(13-16)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
InChIKeyFYCUAESFPFARAA-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

(4-benzyl-1,4-diazepan-1-yl)-(3,4-dichlorophenyl)methanone
CID 23969197
(5-chloro-2-hydroxyphenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 37015958
(2-chlorophenyl)-[4-[(3-iodophenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 23937716
(2-chlorophenyl)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19325396
[2-[2-(4-benzylpiperazine-1-carbonyl)phenyl]phenyl]-(4-benzylpiperazin-1-yl)methanone
CID 4035755
[4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-(2-sulfanylphenyl)methanone
CID 108547390
(4-benzyl-1,4-diazepan-1-yl)-(5-chloro-3-methyl-1-benzofuran-2-yl)methanone
CID 18157497
2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoacetic acid
CID 141207482
(2-chloro-4,5-difluorophenyl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 70724703
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(2-fluorophenyl)methanone;oxalic acid
CID 648267
(2,5-dichlorophenyl)-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]methanone
CID 31637203
(5-chloro-2-hydroxyphenyl)-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 30953364

Frequently Asked Questions

What is the IUPAC name of (4-benzyl-1,4-diazepan-1-yl)-(2,5-dichlorophenyl)methanone?
The IUPAC name of (4-benzyl-1,4-diazepan-1-yl)-(2,5-dichlorophenyl)methanone (CID 18157465) is (4-benzyl-1,4-diazepan-1-yl)-(2,5-dichlorophenyl)methanone.
What is the SMILES notation for (4-benzyl-1,4-diazepan-1-yl)-(2,5-dichlorophenyl)methanone?
The canonical SMILES for (4-benzyl-1,4-diazepan-1-yl)-(2,5-dichlorophenyl)methanone is O=C(c1cc(Cl)ccc1Cl)N1CCCN(Cc2ccccc2)CC1.
What is the InChIKey of (4-benzyl-1,4-diazepan-1-yl)-(2,5-dichlorophenyl)methanone?
The InChIKey is FYCUAESFPFARAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N2O/c20-16-7-8-18(21)17(13-16)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)-(2,5-dichlorophenyl)methanone?
(4-benzyl-1,4-diazepan-1-yl)-(2,5-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)-(2,5-dichlorophenyl)methanone is sourced from PubChem (CID 18157465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).