N-[1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-3,4-dimethoxybenzamide

C20H27N3O4 — CID 18421765

IUPACN-[1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NC(CC2CCCCC2)C(=O)NCC#N)cc1OC
InChIInChI=1S/C20H27N3O4/c1-26-17-9-8-15(13-18(17)27-2)19(24)23-16(20(25)22-11-10-21)12-14-6-4-3-5-7-14/h8-9,13-14,16H,3-7,11-12H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyBUPXEOKOMXIHIO-UHFFFAOYSA-N
MW373.45 g/mol
LogP2.41
Rot. Bonds8

About N-[1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-3,4-dimethoxybenzamide

N-[1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-3,4-dimethoxybenzamide (PubChem CID 18421765) has the molecular formula C20H27N3O4 and a molecular weight of 373.45 g/mol. Its IUPAC name is N-[1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-3,4-dimethoxybenzamide
PubChem CID18421765
Molecular FormulaC20H27N3O4
Molecular Weight373.45 g/mol
Exact Mass373.20
IUPAC NameN-[1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NC(CC2CCCCC2)C(=O)NCC#N)cc1OC
InChIInChI=1S/C20H27N3O4/c1-26-17-9-8-15(13-18(17)27-2)19(24)23-16(20(25)22-11-10-21)12-14-6-4-3-5-7-14/h8-9,13-14,16H,3-7,11-12H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyBUPXEOKOMXIHIO-UHFFFAOYSA-N
XLogP2.41
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-3,4,5-trimethoxybenzamide
CID 87850224
N-[(2S)-1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-4-methoxybenzamide
CID 87849661
N-[(2S)-1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]pyridine-4-carboxamide
CID 87849842
methyl (2R)-2-[(4-amino-3-methoxybenzoyl)amino]-3-cyclohexylpropanoate
CID 90859031
methyl (2S)-2-[(4-bromo-3-methoxybenzoyl)amino]-3-cyclohexylpropanoate
CID 59949375
N-[1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-2,4-difluorobenzamide
CID 18421751
(2R)-N-(cyanomethyl)-3-cyclohexyl-2-[(2-ethoxyacetyl)amino]propanamide
CID 87848952
N-[(2S)-3-(1-acetylpiperidin-4-yl)-1-(cyanomethylamino)-1-oxopropan-2-yl]benzamide
CID 23383113
2-[(4-cyclopentyloxy-3-methoxybenzoyl)amino]butanoic acid
CID 119223918
N-(3-cyclopentylpropyl)-3,4-dimethoxybenzamide
CID 38335556
N-(1-cyclohexyl-2,2,2-trifluoroethyl)-3-methoxy-4-prop-2-ynoxybenzamide
CID 59290535
N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-3-phenylbenzamide
CID 23648334

Frequently Asked Questions

What is the IUPAC name of N-[1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-3,4-dimethoxybenzamide (CID 18421765) is N-[1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)NC(CC2CCCCC2)C(=O)NCC#N)cc1OC.
What is the InChIKey of N-[1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-3,4-dimethoxybenzamide?
The InChIKey is BUPXEOKOMXIHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4/c1-26-17-9-8-15(13-18(17)27-2)19(24)23-16(20(25)22-11-10-21)12-14-6-4-3-5-7-14/h8-9,13-14,16H,3-7,11-12H2,1-2H3,(H,22,25)(H,23,24).
What are the key properties of N-[1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-3,4-dimethoxybenzamide?
N-[1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-3,4-dimethoxybenzamide has a molecular weight of 373.45 g/mol, XLogP of 2.41, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 18421765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).