N-[(2S)-1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-4-methoxybenzamide

C19H25N3O3 — CID 87849661

IUPACN-[(2S)-1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N[C@@H](CC2CCCCC2)C(=O)NCC#N)cc1
InChIInChI=1S/C19H25N3O3/c1-25-16-9-7-15(8-10-16)18(23)22-17(19(24)21-12-11-20)13-14-5-3-2-4-6-14/h7-10,14,17H,2-6,12-13H2,1H3,(H,21,24)(H,22,23)/t17-/m0/s1
InChIKeyVUIWCURJERFWJX-KRWDZBQOSA-N
MW343.43 g/mol
LogP2.40
Rot. Bonds7

About N-[(2S)-1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-4-methoxybenzamide

N-[(2S)-1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-4-methoxybenzamide (PubChem CID 87849661) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is N-[(2S)-1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[(2S)-1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-4-methoxybenzamide
PubChem CID87849661
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC NameN-[(2S)-1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N[C@@H](CC2CCCCC2)C(=O)NCC#N)cc1
InChIInChI=1S/C19H25N3O3/c1-25-16-9-7-15(8-10-16)18(23)22-17(19(24)21-12-11-20)13-14-5-3-2-4-6-14/h7-10,14,17H,2-6,12-13H2,1H3,(H,21,24)(H,22,23)/t17-/m0/s1
InChIKeyVUIWCURJERFWJX-KRWDZBQOSA-N
XLogP2.40
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-3,4-dimethoxybenzamide
CID 18421765
N-[(2S)-1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]pyridine-4-carboxamide
CID 87849842
N-[(2S)-1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-3,4,5-trimethoxybenzamide
CID 87850224
N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-4-phenoxybenzamide
CID 23648337
N-[(2S)-3-(1-acetylpiperidin-4-yl)-1-(cyanomethylamino)-1-oxopropan-2-yl]benzamide
CID 23383113
N-[1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-2-methylsulfanylbenzamide
CID 18421708
3-bromo-N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-4-methylbenzamide
CID 11168269
N-[3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-3-phenylbenzamide
CID 74078104
N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-3-phenylbenzamide
CID 23648334
N-[1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-2,4-difluorobenzamide
CID 18421751
(2S)-N-(cyanomethyl)-3-cyclohexyl-2-(naphthalen-2-ylcarbamoylamino)propanamide
CID 23383129
benzyl 4-[(2S)-2-benzamido-3-(cyanomethylamino)-3-oxopropyl]piperidine-1-carboxylate
CID 87849613

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-4-methoxybenzamide?
The IUPAC name of N-[(2S)-1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-4-methoxybenzamide (CID 87849661) is N-[(2S)-1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-4-methoxybenzamide.
What is the SMILES notation for N-[(2S)-1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-4-methoxybenzamide?
The canonical SMILES for N-[(2S)-1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-4-methoxybenzamide is COc1ccc(C(=O)N[C@@H](CC2CCCCC2)C(=O)NCC#N)cc1.
What is the InChIKey of N-[(2S)-1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-4-methoxybenzamide?
The InChIKey is VUIWCURJERFWJX-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H25N3O3/c1-25-16-9-7-15(8-10-16)18(23)22-17(19(24)21-12-11-20)13-14-5-3-2-4-6-14/h7-10,14,17H,2-6,12-13H2,1H3,(H,21,24)(H,22,23)/t17-/m0/s1.
What are the key properties of N-[(2S)-1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-4-methoxybenzamide?
N-[(2S)-1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-4-methoxybenzamide has a molecular weight of 343.43 g/mol, XLogP of 2.40, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-4-methoxybenzamide is sourced from PubChem (CID 87849661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).