(2-aminophenyl)-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methanone;dihydrochloride

C19H31Cl2N3O — CID 119946751

IUPAC(2-aminophenyl)-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methanone;dihydrochloride
SMILESCl.Cl.Nc1ccccc1C(=O)N1CCCN(CC2CCCCC2)CC1
InChIInChI=1S/C19H29N3O.2ClH/c20-18-10-5-4-9-17(18)19(23)22-12-6-11-21(13-14-22)15-16-7-2-1-3-8-16;;/h4-5,9-10,16H,1-3,6-8,11-15,20H2;2*1H
InChIKeyYVMDKKUNHGKYBH-UHFFFAOYSA-N
MW388.38 g/mol
LogP3.84
Rot. Bonds3

About (2-aminophenyl)-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methanone;dihydrochloride

(2-aminophenyl)-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methanone;dihydrochloride (PubChem CID 119946751) has the molecular formula C19H31Cl2N3O and a molecular weight of 388.38 g/mol. Its IUPAC name is (2-aminophenyl)-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name(2-aminophenyl)-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methanone;dihydrochloride
PubChem CID119946751
Molecular FormulaC19H31Cl2N3O
Molecular Weight388.38 g/mol
Exact Mass387.18
IUPAC Name(2-aminophenyl)-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methanone;dihydrochloride
SMILESCl.Cl.Nc1ccccc1C(=O)N1CCCN(CC2CCCCC2)CC1
InChIInChI=1S/C19H29N3O.2ClH/c20-18-10-5-4-9-17(18)19(23)22-12-6-11-21(13-14-22)15-16-7-2-1-3-8-16;;/h4-5,9-10,16H,1-3,6-8,11-15,20H2;2*1H
InChIKeyYVMDKKUNHGKYBH-UHFFFAOYSA-N
XLogP3.84
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(2-aminophenyl)-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone
CID 60959685
(2-aminophenyl)-[3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone;dihydrochloride
CID 119947355
(2-aminophenyl)-piperidin-1-ylmethanone
CID 558730
(2-aminophenyl)-(azepan-1-yl)methanone
CID 726247
[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-(2-methoxyphenyl)methanone
CID 95751553
(2-aminophenyl)-(4-cyclopentylpiperazin-1-yl)methanone;dihydrochloride
CID 119946429
1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-2-phenylethanone
CID 55955450
[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-(1-methylpyrrol-2-yl)methanone
CID 122132437
(2-bromophenyl)-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone
CID 60776073
[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-quinoxalin-2-ylmethanone
CID 47067486
(4-amino-3-pyridinyl)-[4-(cyclopropylmethyl)piperazin-1-yl]methanone
CID 81239759
(2-aminophenyl)-(4-cyclopentyloxypiperidin-1-yl)methanone;hydrochloride
CID 119945190

Frequently Asked Questions

What is the IUPAC name of (2-aminophenyl)-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methanone;dihydrochloride?
The IUPAC name of (2-aminophenyl)-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methanone;dihydrochloride (CID 119946751) is (2-aminophenyl)-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methanone;dihydrochloride.
What is the SMILES notation for (2-aminophenyl)-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methanone;dihydrochloride?
The canonical SMILES for (2-aminophenyl)-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methanone;dihydrochloride is Cl.Cl.Nc1ccccc1C(=O)N1CCCN(CC2CCCCC2)CC1.
What is the InChIKey of (2-aminophenyl)-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methanone;dihydrochloride?
The InChIKey is YVMDKKUNHGKYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O.2ClH/c20-18-10-5-4-9-17(18)19(23)22-12-6-11-21(13-14-22)15-16-7-2-1-3-8-16;;/h4-5,9-10,16H,1-3,6-8,11-15,20H2;2*1H.
What are the key properties of (2-aminophenyl)-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methanone;dihydrochloride?
(2-aminophenyl)-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methanone;dihydrochloride has a molecular weight of 388.38 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-aminophenyl)-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 119946751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).