(1-aminocyclopropyl)-(4-benzyl-1,4-diazepan-1-yl)methanone;dihydrochloride

C16H25Cl2N3O — CID 119399364

IUPAC(1-aminocyclopropyl)-(4-benzyl-1,4-diazepan-1-yl)methanone;dihydrochloride
SMILESCl.Cl.NC1(C(=O)N2CCCN(Cc3ccccc3)CC2)CC1
InChIInChI=1S/C16H23N3O.2ClH/c17-16(7-8-16)15(20)19-10-4-9-18(11-12-19)13-14-5-2-1-3-6-14;;/h1-3,5-6H,4,7-13,17H2;2*1H
InChIKeyNRRUQCMEEXWJCK-UHFFFAOYSA-N
MW346.30 g/mol
LogP2.06
Rot. Bonds3

About (1-aminocyclopropyl)-(4-benzyl-1,4-diazepan-1-yl)methanone;dihydrochloride

(1-aminocyclopropyl)-(4-benzyl-1,4-diazepan-1-yl)methanone;dihydrochloride (PubChem CID 119399364) has the molecular formula C16H25Cl2N3O and a molecular weight of 346.30 g/mol. Its IUPAC name is (1-aminocyclopropyl)-(4-benzyl-1,4-diazepan-1-yl)methanone;dihydrochloride.

Molecular Properties

Compound Name(1-aminocyclopropyl)-(4-benzyl-1,4-diazepan-1-yl)methanone;dihydrochloride
PubChem CID119399364
Molecular FormulaC16H25Cl2N3O
Molecular Weight346.30 g/mol
Exact Mass345.14
IUPAC Name(1-aminocyclopropyl)-(4-benzyl-1,4-diazepan-1-yl)methanone;dihydrochloride
SMILESCl.Cl.NC1(C(=O)N2CCCN(Cc3ccccc3)CC2)CC1
InChIInChI=1S/C16H23N3O.2ClH/c17-16(7-8-16)15(20)19-10-4-9-18(11-12-19)13-14-5-2-1-3-6-14;;/h1-3,5-6H,4,7-13,17H2;2*1H
InChIKeyNRRUQCMEEXWJCK-UHFFFAOYSA-N
XLogP2.06
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.30
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1-aminocyclopropyl)-(4-benzyl-1,4-diazepan-1-yl)methanone
CID 119399365
2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoacetic acid
CID 141207482
(1-aminocyclopentyl)-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 119832653
(1-aminocyclohexyl)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 119831345
1-amino-N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]cyclopropane-1-carboxamide
CID 119872708
(2R)-2-amino-1-(4-benzyl-1,4-diazepan-1-yl)propan-1-one;dihydrochloride
CID 119399410
(4-benzylpiperazin-1-yl)-pyrrolidin-1-ylmethanone
CID 108987856
2-amino-1-(4-benzylpiperazin-1-yl)ethanone;2-amino-1-piperidin-1-ylethanone
CID 143109994
1-(4-benzylpiperazin-1-yl)-2-chloroethanone;hydrochloride
CID 16806065
1,3-bis(4-benzylpiperazin-1-yl)propane-1,3-dione
CID 13023421
2-(azepan-1-yl)-1-(4-benzylpiperazin-1-yl)ethanone
CID 109002010
(4-benzyl-1,4-diazepan-1-yl)-cyclopentylmethanone
CID 23939190

Frequently Asked Questions

What is the IUPAC name of (1-aminocyclopropyl)-(4-benzyl-1,4-diazepan-1-yl)methanone;dihydrochloride?
The IUPAC name of (1-aminocyclopropyl)-(4-benzyl-1,4-diazepan-1-yl)methanone;dihydrochloride (CID 119399364) is (1-aminocyclopropyl)-(4-benzyl-1,4-diazepan-1-yl)methanone;dihydrochloride.
What is the SMILES notation for (1-aminocyclopropyl)-(4-benzyl-1,4-diazepan-1-yl)methanone;dihydrochloride?
The canonical SMILES for (1-aminocyclopropyl)-(4-benzyl-1,4-diazepan-1-yl)methanone;dihydrochloride is Cl.Cl.NC1(C(=O)N2CCCN(Cc3ccccc3)CC2)CC1.
What is the InChIKey of (1-aminocyclopropyl)-(4-benzyl-1,4-diazepan-1-yl)methanone;dihydrochloride?
The InChIKey is NRRUQCMEEXWJCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O.2ClH/c17-16(7-8-16)15(20)19-10-4-9-18(11-12-19)13-14-5-2-1-3-6-14;;/h1-3,5-6H,4,7-13,17H2;2*1H.
What are the key properties of (1-aminocyclopropyl)-(4-benzyl-1,4-diazepan-1-yl)methanone;dihydrochloride?
(1-aminocyclopropyl)-(4-benzyl-1,4-diazepan-1-yl)methanone;dihydrochloride has a molecular weight of 346.30 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-aminocyclopropyl)-(4-benzyl-1,4-diazepan-1-yl)methanone;dihydrochloride is sourced from PubChem (CID 119399364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).