(1-pyridin-4-ylpiperidin-4-yl)methyl N-[2-amino-6-(cyclohexene-1-carbonyl)phenyl]carbamate;hydrochloride

C25H31ClN4O3 — CID 70032457

IUPAC(1-pyridin-4-ylpiperidin-4-yl)methyl N-[2-amino-6-(cyclohexene-1-carbonyl)phenyl]carbamate;hydrochloride
SMILESCl.Nc1cccc(C(=O)C2=CCCCC2)c1NC(=O)OCC1CCN(c2ccncc2)CC1
InChIInChI=1S/C25H30N4O3.ClH/c26-22-8-4-7-21(24(30)19-5-2-1-3-6-19)23(22)28-25(31)32-17-18-11-15-29(16-12-18)20-9-13-27-14-10-20;/h4-5,7-10,13-14,18H,1-3,6,11-12,15-17,26H2,(H,28,31);1H
InChIKeyGWWYOPNNNUYJHJ-UHFFFAOYSA-N
MW471.00 g/mol
LogP5.23
Rot. Bonds6

About (1-pyridin-4-ylpiperidin-4-yl)methyl N-[2-amino-6-(cyclohexene-1-carbonyl)phenyl]carbamate;hydrochloride

(1-pyridin-4-ylpiperidin-4-yl)methyl N-[2-amino-6-(cyclohexene-1-carbonyl)phenyl]carbamate;hydrochloride (PubChem CID 70032457) has the molecular formula C25H31ClN4O3 and a molecular weight of 471.00 g/mol. Its IUPAC name is (1-pyridin-4-ylpiperidin-4-yl)methyl N-[2-amino-6-(cyclohexene-1-carbonyl)phenyl]carbamate;hydrochloride.

Molecular Properties

Compound Name(1-pyridin-4-ylpiperidin-4-yl)methyl N-[2-amino-6-(cyclohexene-1-carbonyl)phenyl]carbamate;hydrochloride
PubChem CID70032457
Molecular FormulaC25H31ClN4O3
Molecular Weight471.00 g/mol
Exact Mass470.21
IUPAC Name(1-pyridin-4-ylpiperidin-4-yl)methyl N-[2-amino-6-(cyclohexene-1-carbonyl)phenyl]carbamate;hydrochloride
SMILESCl.Nc1cccc(C(=O)C2=CCCCC2)c1NC(=O)OCC1CCN(c2ccncc2)CC1
InChIInChI=1S/C25H30N4O3.ClH/c26-22-8-4-7-21(24(30)19-5-2-1-3-6-19)23(22)28-25(31)32-17-18-11-15-29(16-12-18)20-9-13-27-14-10-20;/h4-5,7-10,13-14,18H,1-3,6,11-12,15-17,26H2,(H,28,31);1H
InChIKeyGWWYOPNNNUYJHJ-UHFFFAOYSA-N
XLogP5.23
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.00
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-pyridin-4-ylpiperidin-4-yl)methyl N-[2-amino-6-(cyclohexene-1-carbonyl)phenyl]carbamate;hydrochloride?
The IUPAC name of (1-pyridin-4-ylpiperidin-4-yl)methyl N-[2-amino-6-(cyclohexene-1-carbonyl)phenyl]carbamate;hydrochloride (CID 70032457) is (1-pyridin-4-ylpiperidin-4-yl)methyl N-[2-amino-6-(cyclohexene-1-carbonyl)phenyl]carbamate;hydrochloride.
What is the SMILES notation for (1-pyridin-4-ylpiperidin-4-yl)methyl N-[2-amino-6-(cyclohexene-1-carbonyl)phenyl]carbamate;hydrochloride?
The canonical SMILES for (1-pyridin-4-ylpiperidin-4-yl)methyl N-[2-amino-6-(cyclohexene-1-carbonyl)phenyl]carbamate;hydrochloride is Cl.Nc1cccc(C(=O)C2=CCCCC2)c1NC(=O)OCC1CCN(c2ccncc2)CC1.
What is the InChIKey of (1-pyridin-4-ylpiperidin-4-yl)methyl N-[2-amino-6-(cyclohexene-1-carbonyl)phenyl]carbamate;hydrochloride?
The InChIKey is GWWYOPNNNUYJHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3.ClH/c26-22-8-4-7-21(24(30)19-5-2-1-3-6-19)23(22)28-25(31)32-17-18-11-15-29(16-12-18)20-9-13-27-14-10-20;/h4-5,7-10,13-14,18H,1-3,6,11-12,15-17,26H2,(H,28,31);1H.
What are the key properties of (1-pyridin-4-ylpiperidin-4-yl)methyl N-[2-amino-6-(cyclohexene-1-carbonyl)phenyl]carbamate;hydrochloride?
(1-pyridin-4-ylpiperidin-4-yl)methyl N-[2-amino-6-(cyclohexene-1-carbonyl)phenyl]carbamate;hydrochloride has a molecular weight of 471.00 g/mol, XLogP of 5.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-pyridin-4-ylpiperidin-4-yl)methyl N-[2-amino-6-(cyclohexene-1-carbonyl)phenyl]carbamate;hydrochloride is sourced from PubChem (CID 70032457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).