benzyl N-[2-[4-(pyridin-4-ylcarbamoyl)cyclohexyl]propan-2-yl]carbamate;hydrochloride

C23H30ClN3O3 — CID 70056751

IUPACbenzyl N-[2-[4-(pyridin-4-ylcarbamoyl)cyclohexyl]propan-2-yl]carbamate;hydrochloride
SMILESCC(C)(NC(=O)OCc1ccccc1)C1CCC(C(=O)Nc2ccncc2)CC1.Cl
InChIInChI=1S/C23H29N3O3.ClH/c1-23(2,26-22(28)29-16-17-6-4-3-5-7-17)19-10-8-18(9-11-19)21(27)25-20-12-14-24-15-13-20;/h3-7,12-15,18-19H,8-11,16H2,1-2H3,(H,26,28)(H,24,25,27);1H
InChIKeyFMIMXPHKNOJRCU-UHFFFAOYSA-N
MW431.96 g/mol
LogP4.95
Rot. Bonds6

About benzyl N-[2-[4-(pyridin-4-ylcarbamoyl)cyclohexyl]propan-2-yl]carbamate;hydrochloride

benzyl N-[2-[4-(pyridin-4-ylcarbamoyl)cyclohexyl]propan-2-yl]carbamate;hydrochloride (PubChem CID 70056751) has the molecular formula C23H30ClN3O3 and a molecular weight of 431.96 g/mol. Its IUPAC name is benzyl N-[2-[4-(pyridin-4-ylcarbamoyl)cyclohexyl]propan-2-yl]carbamate;hydrochloride.

Molecular Properties

Compound Namebenzyl N-[2-[4-(pyridin-4-ylcarbamoyl)cyclohexyl]propan-2-yl]carbamate;hydrochloride
PubChem CID70056751
Molecular FormulaC23H30ClN3O3
Molecular Weight431.96 g/mol
Exact Mass431.20
IUPAC Namebenzyl N-[2-[4-(pyridin-4-ylcarbamoyl)cyclohexyl]propan-2-yl]carbamate;hydrochloride
SMILESCC(C)(NC(=O)OCc1ccccc1)C1CCC(C(=O)Nc2ccncc2)CC1.Cl
InChIInChI=1S/C23H29N3O3.ClH/c1-23(2,26-22(28)29-16-17-6-4-3-5-7-17)19-10-8-18(9-11-19)21(27)25-20-12-14-24-15-13-20;/h3-7,12-15,18-19H,8-11,16H2,1-2H3,(H,26,28)(H,24,25,27);1H
InChIKeyFMIMXPHKNOJRCU-UHFFFAOYSA-N
XLogP4.95
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.96
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-methyl-1-oxo-1-(phenylmethoxyamino)propan-2-yl]-N-pyridin-4-ylcyclohexane-1-carboxamide
CID 139767867
benzyl N-[[4-(phenylcarbamoyl)cyclohexyl]methyl]carbamate
CID 69455097
benzyl N-(2-piperidin-4-ylpropan-2-yl)carbamate;tert-butyl 4-[2-(phenylmethoxycarbonylamino)propan-2-yl]piperidine-1-carboxylate
CID 157460194
4-acetyl-N-pyridin-4-ylcyclohexane-1-carboxamide
CID 170566312
pyridin-4-ylmethyl N-tert-butylcarbamate
CID 59402004
2-[4-(pyridin-4-ylcarbamoyl)cyclohexyl]acetic acid
CID 115150952
N-[4-(pyridin-4-ylmethylamino)phenyl]cyclopropanecarboxamide
CID 28660347
benzyl N-[1-[[4-(cyclopropanecarbonylamino)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 42927187
N-[4-(4-phenylmethoxyanilino)phenyl]cyclopropanecarboxamide
CID 112988911
benzyl 2-(cyclopropanecarbonylamino)acetate
CID 26878245
benzyl 4-[(4-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 75365789
[4-(phenylmethoxycarbonylamino)phenyl] cyclopropanecarboxylate
CID 67154778

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[4-(pyridin-4-ylcarbamoyl)cyclohexyl]propan-2-yl]carbamate;hydrochloride?
The IUPAC name of benzyl N-[2-[4-(pyridin-4-ylcarbamoyl)cyclohexyl]propan-2-yl]carbamate;hydrochloride (CID 70056751) is benzyl N-[2-[4-(pyridin-4-ylcarbamoyl)cyclohexyl]propan-2-yl]carbamate;hydrochloride.
What is the SMILES notation for benzyl N-[2-[4-(pyridin-4-ylcarbamoyl)cyclohexyl]propan-2-yl]carbamate;hydrochloride?
The canonical SMILES for benzyl N-[2-[4-(pyridin-4-ylcarbamoyl)cyclohexyl]propan-2-yl]carbamate;hydrochloride is CC(C)(NC(=O)OCc1ccccc1)C1CCC(C(=O)Nc2ccncc2)CC1.Cl.
What is the InChIKey of benzyl N-[2-[4-(pyridin-4-ylcarbamoyl)cyclohexyl]propan-2-yl]carbamate;hydrochloride?
The InChIKey is FMIMXPHKNOJRCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3.ClH/c1-23(2,26-22(28)29-16-17-6-4-3-5-7-17)19-10-8-18(9-11-19)21(27)25-20-12-14-24-15-13-20;/h3-7,12-15,18-19H,8-11,16H2,1-2H3,(H,26,28)(H,24,25,27);1H.
What are the key properties of benzyl N-[2-[4-(pyridin-4-ylcarbamoyl)cyclohexyl]propan-2-yl]carbamate;hydrochloride?
benzyl N-[2-[4-(pyridin-4-ylcarbamoyl)cyclohexyl]propan-2-yl]carbamate;hydrochloride has a molecular weight of 431.96 g/mol, XLogP of 4.95, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[4-(pyridin-4-ylcarbamoyl)cyclohexyl]propan-2-yl]carbamate;hydrochloride is sourced from PubChem (CID 70056751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).