N-[(2R)-1-cyanopropan-2-yl]-4-(cyclohexylcarbamoylamino)-N-methylbutanamide

C16H28N4O2 — CID 95345784

IUPACN-[(2R)-1-cyanopropan-2-yl]-4-(cyclohexylcarbamoylamino)-N-methylbutanamide
SMILESC[C@H](CC#N)N(C)C(=O)CCCNC(=O)NC1CCCCC1
InChIInChI=1S/C16H28N4O2/c1-13(10-11-17)20(2)15(21)9-6-12-18-16(22)19-14-7-4-3-5-8-14/h13-14H,3-10,12H2,1-2H3,(H2,18,19,22)/t13-/m1/s1
InChIKeyDNTNFSZNPDGCDC-CYBMUJFWSA-N
MW308.43 g/mol
LogP2.16
Rot. Bonds7

About N-[(2R)-1-cyanopropan-2-yl]-4-(cyclohexylcarbamoylamino)-N-methylbutanamide

N-[(2R)-1-cyanopropan-2-yl]-4-(cyclohexylcarbamoylamino)-N-methylbutanamide (PubChem CID 95345784) has the molecular formula C16H28N4O2 and a molecular weight of 308.43 g/mol. Its IUPAC name is N-[(2R)-1-cyanopropan-2-yl]-4-(cyclohexylcarbamoylamino)-N-methylbutanamide.

Molecular Properties

Compound NameN-[(2R)-1-cyanopropan-2-yl]-4-(cyclohexylcarbamoylamino)-N-methylbutanamide
PubChem CID95345784
Molecular FormulaC16H28N4O2
Molecular Weight308.43 g/mol
Exact Mass308.22
IUPAC NameN-[(2R)-1-cyanopropan-2-yl]-4-(cyclohexylcarbamoylamino)-N-methylbutanamide
SMILESC[C@H](CC#N)N(C)C(=O)CCCNC(=O)NC1CCCCC1
InChIInChI=1S/C16H28N4O2/c1-13(10-11-17)20(2)15(21)9-6-12-18-16(22)19-14-7-4-3-5-8-14/h13-14H,3-10,12H2,1-2H3,(H2,18,19,22)/t13-/m1/s1
InChIKeyDNTNFSZNPDGCDC-CYBMUJFWSA-N
XLogP2.16
TPSA85.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1-cyanopropan-2-yl)-2-(cyclopentylamino)-N-methylacetamide
CID 63224848
4-(cyclohexylcarbamoylamino)-N-[1-(2-methoxyphenyl)ethyl]-N-methylbutanamide
CID 134054698
N-(1-cyanopropan-2-yl)-2-cyclohexyl-N-methylacetamide
CID 55220083
N-butan-2-yl-4-(cyclohexylcarbamoylamino)butanamide
CID 134056980
2-[4-(cyclohexylcarbamoylamino)butanoyl-propylamino]acetic acid
CID 119204747
2-[1-cyanopropan-2-yl(methyl)amino]-N-cyclopentylacetamide
CID 63228388
1-(3-aminobutyl)-3-cyclohexylurea
CID 63253951
4-(cyclohexylcarbamoylamino)-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide
CID 30751994
1-cyclohexyl-3-[2-(propan-2-ylamino)ethyl]urea
CID 62664578
N-[(2S)-1-aminopropan-2-yl]-4-(cyclohexylcarbamoylamino)butanamide;hydrochloride
CID 120505486
N-[(4-bromophenyl)methyl]-4-(cyclohexylcarbamoylamino)-N-methylbutanamide
CID 134057080
1-cyclohexyl-3-[2-[di(propan-2-yl)amino]ethyl]urea
CID 115569818

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-cyanopropan-2-yl]-4-(cyclohexylcarbamoylamino)-N-methylbutanamide?
The IUPAC name of N-[(2R)-1-cyanopropan-2-yl]-4-(cyclohexylcarbamoylamino)-N-methylbutanamide (CID 95345784) is N-[(2R)-1-cyanopropan-2-yl]-4-(cyclohexylcarbamoylamino)-N-methylbutanamide.
What is the SMILES notation for N-[(2R)-1-cyanopropan-2-yl]-4-(cyclohexylcarbamoylamino)-N-methylbutanamide?
The canonical SMILES for N-[(2R)-1-cyanopropan-2-yl]-4-(cyclohexylcarbamoylamino)-N-methylbutanamide is C[C@H](CC#N)N(C)C(=O)CCCNC(=O)NC1CCCCC1.
What is the InChIKey of N-[(2R)-1-cyanopropan-2-yl]-4-(cyclohexylcarbamoylamino)-N-methylbutanamide?
The InChIKey is DNTNFSZNPDGCDC-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H28N4O2/c1-13(10-11-17)20(2)15(21)9-6-12-18-16(22)19-14-7-4-3-5-8-14/h13-14H,3-10,12H2,1-2H3,(H2,18,19,22)/t13-/m1/s1.
What are the key properties of N-[(2R)-1-cyanopropan-2-yl]-4-(cyclohexylcarbamoylamino)-N-methylbutanamide?
N-[(2R)-1-cyanopropan-2-yl]-4-(cyclohexylcarbamoylamino)-N-methylbutanamide has a molecular weight of 308.43 g/mol, XLogP of 2.16, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-cyanopropan-2-yl]-4-(cyclohexylcarbamoylamino)-N-methylbutanamide is sourced from PubChem (CID 95345784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).