[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-phenylcarbonimidoyl]carbamic acid

C24H33N5O3 — CID 22674362

IUPAC[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-phenylcarbonimidoyl]carbamic acid
SMILESCN1CCC(C#N)(NC(=O)C(CC2CCCCC2)/N=C(\NC(=O)O)c2ccccc2)CC1
InChIInChI=1S/C24H33N5O3/c1-29-14-12-24(17-25,13-15-29)28-22(30)20(16-18-8-4-2-5-9-18)26-21(27-23(31)32)19-10-6-3-7-11-19/h3,6-7,10-11,18,20H,2,4-5,8-9,12-16H2,1H3,(H,26,27)(H,28,30)(H,31,32)
InChIKeyBDFAXEAIGCKDCW-UHFFFAOYSA-N
MW439.56 g/mol
LogP3.14
Rot. Bonds6

About [N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-phenylcarbonimidoyl]carbamic acid

[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-phenylcarbonimidoyl]carbamic acid (PubChem CID 22674362) has the molecular formula C24H33N5O3 and a molecular weight of 439.56 g/mol. Its IUPAC name is [N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-phenylcarbonimidoyl]carbamic acid.

Molecular Properties

Compound Name[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-phenylcarbonimidoyl]carbamic acid
PubChem CID22674362
Molecular FormulaC24H33N5O3
Molecular Weight439.56 g/mol
Exact Mass439.26
IUPAC Name[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-phenylcarbonimidoyl]carbamic acid
SMILESCN1CCC(C#N)(NC(=O)C(CC2CCCCC2)/N=C(\NC(=O)O)c2ccccc2)CC1
InChIInChI=1S/C24H33N5O3/c1-29-14-12-24(17-25,13-15-29)28-22(30)20(16-18-8-4-2-5-9-18)26-21(27-23(31)32)19-10-6-3-7-11-19/h3,6-7,10-11,18,20H,2,4-5,8-9,12-16H2,1H3,(H,26,27)(H,28,30)(H,31,32)
InChIKeyBDFAXEAIGCKDCW-UHFFFAOYSA-N
XLogP3.14
TPSA117.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate;molecular hydrogen
CID 158138476
ethyl N-[C-(azepan-1-yl)-N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]carbonimidoyl]carbamate
CID 10277999
ethyl N-[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-pyrazin-2-ylcarbonimidoyl]carbamate
CID 69417987
[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-(3,3,5-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)carbonimidoyl]carbamic acid
CID 150240573
ethyl N-[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-(4-pyrrolidin-1-ylpiperidin-1-yl)carbonimidoyl]carbamate
CID 10280601
2-methylpropyl N-[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate
CID 10300862
N-(4-cyano-1-propylpiperidin-4-yl)-2-[[(ethylcarbamoylamino)-phenylmethylidene]amino]-4,4-dimethylpentanamide
CID 91614637
N-(4-cyano-1-methylpiperidin-4-yl)-3-cyclohexyl-2-[(6-fluoro-3-oxoisoindol-1-ylidene)amino]propanamide
CID 135507254
ethyl N-[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-[2-(methoxymethyl)morpholin-4-yl]carbonimidoyl]carbamate
CID 10118842
N-(4-cyano-1-propylpiperidin-4-yl)-3-cyclohexyl-2-[(3-oxoisoindol-1-ylidene)amino]propanamide
CID 135724428
4-cyano-4-[[3-cyclohexyl-2-[[(ethoxycarbonylamino)-morpholin-4-ylmethylidene]amino]propanoyl]amino]piperidine-1-carboxylic acid
CID 22566353
ethyl N-[N-[1-[(4-cyano-1-propylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate
CID 22091416

Frequently Asked Questions

What is the IUPAC name of [N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-phenylcarbonimidoyl]carbamic acid?
The IUPAC name of [N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-phenylcarbonimidoyl]carbamic acid (CID 22674362) is [N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-phenylcarbonimidoyl]carbamic acid.
What is the SMILES notation for [N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-phenylcarbonimidoyl]carbamic acid?
The canonical SMILES for [N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-phenylcarbonimidoyl]carbamic acid is CN1CCC(C#N)(NC(=O)C(CC2CCCCC2)/N=C(\NC(=O)O)c2ccccc2)CC1.
What is the InChIKey of [N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-phenylcarbonimidoyl]carbamic acid?
The InChIKey is BDFAXEAIGCKDCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O3/c1-29-14-12-24(17-25,13-15-29)28-22(30)20(16-18-8-4-2-5-9-18)26-21(27-23(31)32)19-10-6-3-7-11-19/h3,6-7,10-11,18,20H,2,4-5,8-9,12-16H2,1H3,(H,26,27)(H,28,30)(H,31,32).
What are the key properties of [N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-phenylcarbonimidoyl]carbamic acid?
[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-phenylcarbonimidoyl]carbamic acid has a molecular weight of 439.56 g/mol, XLogP of 3.14, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-phenylcarbonimidoyl]carbamic acid is sourced from PubChem (CID 22674362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).