N-[(2S)-1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-3,4,5-trimethoxybenzamide

C21H29N3O5 — CID 87850224

IUPACN-[(2S)-1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)N[C@@H](CC2CCCCC2)C(=O)NCC#N)cc(OC)c1OC
InChIInChI=1S/C21H29N3O5/c1-27-17-12-15(13-18(28-2)19(17)29-3)20(25)24-16(21(26)23-10-9-22)11-14-7-5-4-6-8-14/h12-14,16H,4-8,10-11H2,1-3H3,(H,23,26)(H,24,25)/t16-/m0/s1
InChIKeyATXYTXWVXXCUDH-INIZCTEOSA-N
MW403.48 g/mol
LogP2.42
Rot. Bonds9

About N-[(2S)-1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-3,4,5-trimethoxybenzamide

N-[(2S)-1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-3,4,5-trimethoxybenzamide (PubChem CID 87850224) has the molecular formula C21H29N3O5 and a molecular weight of 403.48 g/mol. Its IUPAC name is N-[(2S)-1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[(2S)-1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-3,4,5-trimethoxybenzamide
PubChem CID87850224
Molecular FormulaC21H29N3O5
Molecular Weight403.48 g/mol
Exact Mass403.21
IUPAC NameN-[(2S)-1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)N[C@@H](CC2CCCCC2)C(=O)NCC#N)cc(OC)c1OC
InChIInChI=1S/C21H29N3O5/c1-27-17-12-15(13-18(28-2)19(17)29-3)20(25)24-16(21(26)23-10-9-22)11-14-7-5-4-6-8-14/h12-14,16H,4-8,10-11H2,1-3H3,(H,23,26)(H,24,25)/t16-/m0/s1
InChIKeyATXYTXWVXXCUDH-INIZCTEOSA-N
XLogP2.42
TPSA109.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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]-4-methoxybenzamide
CID 87849661
N-[(2S)-1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]pyridine-4-carboxamide
CID 87849842
N-[(2S)-1-(cyclooctylamino)-3-hydroxy-1-oxopropan-2-yl]-3,4,5-trimethoxybenzamide
CID 6723761
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-[1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-2-methylsulfanylbenzamide
CID 18421708
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-cyanopropan-2-yl)-3,4,5-trimethoxybenzamide
CID 62090267
3-cyclopropyl-2-[(4-methoxy-3,5-dimethylbenzoyl)amino]propanoic acid
CID 120689532
N-cyclooctyl-3,4,5-trimethoxybenzamide
CID 679003

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[(2S)-1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-3,4,5-trimethoxybenzamide (CID 87850224) is N-[(2S)-1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[(2S)-1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[(2S)-1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)N[C@@H](CC2CCCCC2)C(=O)NCC#N)cc(OC)c1OC.
What is the InChIKey of N-[(2S)-1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-3,4,5-trimethoxybenzamide?
The InChIKey is ATXYTXWVXXCUDH-INIZCTEOSA-N. The full InChI is InChI=1S/C21H29N3O5/c1-27-17-12-15(13-18(28-2)19(17)29-3)20(25)24-16(21(26)23-10-9-22)11-14-7-5-4-6-8-14/h12-14,16H,4-8,10-11H2,1-3H3,(H,23,26)(H,24,25)/t16-/m0/s1.
What are the key properties of N-[(2S)-1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-3,4,5-trimethoxybenzamide?
N-[(2S)-1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-3,4,5-trimethoxybenzamide has a molecular weight of 403.48 g/mol, XLogP of 2.42, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 87850224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).