N-[(4-tert-butylphenyl)-cyanomethyl]-2-(carbamoylamino)propanamide

C16H22N4O2 — CID 56803706

IUPACN-[(4-tert-butylphenyl)-cyanomethyl]-2-(carbamoylamino)propanamide
SMILESCC(NC(N)=O)C(=O)NC(C#N)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H22N4O2/c1-10(19-15(18)22)14(21)20-13(9-17)11-5-7-12(8-6-11)16(2,3)4/h5-8,10,13H,1-4H3,(H,20,21)(H3,18,19,22)
InChIKeyDZCNBDLZCZCDEJ-UHFFFAOYSA-N
MW302.38 g/mol
LogP1.72
Rot. Bonds4

About N-[(4-tert-butylphenyl)-cyanomethyl]-2-(carbamoylamino)propanamide

N-[(4-tert-butylphenyl)-cyanomethyl]-2-(carbamoylamino)propanamide (PubChem CID 56803706) has the molecular formula C16H22N4O2 and a molecular weight of 302.38 g/mol. Its IUPAC name is N-[(4-tert-butylphenyl)-cyanomethyl]-2-(carbamoylamino)propanamide.

Molecular Properties

Compound NameN-[(4-tert-butylphenyl)-cyanomethyl]-2-(carbamoylamino)propanamide
PubChem CID56803706
Molecular FormulaC16H22N4O2
Molecular Weight302.38 g/mol
Exact Mass302.17
IUPAC NameN-[(4-tert-butylphenyl)-cyanomethyl]-2-(carbamoylamino)propanamide
SMILESCC(NC(N)=O)C(=O)NC(C#N)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H22N4O2/c1-10(19-15(18)22)14(21)20-13(9-17)11-5-7-12(8-6-11)16(2,3)4/h5-8,10,13H,1-4H3,(H,20,21)(H3,18,19,22)
InChIKeyDZCNBDLZCZCDEJ-UHFFFAOYSA-N
XLogP1.72
TPSA108.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(R)-(4-tert-butylphenyl)-cyanomethyl]-2-ethoxyacetamide
CID 95172021
N-[(R)-(4-tert-butylphenyl)-cyanomethyl]-3-[(S)-methylsulfinyl]propanamide
CID 97340334
N-[(4-tert-butylphenyl)-cyanomethyl]cyclohex-3-ene-1-carboxamide
CID 136524459
(3R)-N-[(S)-(4-tert-butylphenyl)-cyanomethyl]oxolane-3-carboxamide
CID 95617394
(4-tert-butylphenyl)methyl (2S)-2-(carbamoylamino)propanoate
CID 2430135
(2R)-2-amino-N-[1-(4-tert-butylphenyl)ethyl]-3,3-dimethylbutanamide
CID 103928603
N-[cyano-[4-(trifluoromethyl)phenyl]methyl]-2,2,2-trifluoroacetamide
CID 19931244
(2S)-2-[[(1R)-1-(4-tert-butylphenyl)-2-methylpropyl]amino]-N-carbamoylpropanamide
CID 9129644
2-amino-2-(4-tert-butylphenyl)-N-methylacetamide
CID 83535922
2-(carbamoylamino)-N-(4-propan-2-ylphenyl)propanamide
CID 24641052
2-(carbamoylamino)-N-[1-(4-methylphenyl)propyl]propanamide
CID 112766085
[2-methyl-2-(4-propan-2-ylphenyl)propyl]urea
CID 115168740

Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylphenyl)-cyanomethyl]-2-(carbamoylamino)propanamide?
The IUPAC name of N-[(4-tert-butylphenyl)-cyanomethyl]-2-(carbamoylamino)propanamide (CID 56803706) is N-[(4-tert-butylphenyl)-cyanomethyl]-2-(carbamoylamino)propanamide.
What is the SMILES notation for N-[(4-tert-butylphenyl)-cyanomethyl]-2-(carbamoylamino)propanamide?
The canonical SMILES for N-[(4-tert-butylphenyl)-cyanomethyl]-2-(carbamoylamino)propanamide is CC(NC(N)=O)C(=O)NC(C#N)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of N-[(4-tert-butylphenyl)-cyanomethyl]-2-(carbamoylamino)propanamide?
The InChIKey is DZCNBDLZCZCDEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2/c1-10(19-15(18)22)14(21)20-13(9-17)11-5-7-12(8-6-11)16(2,3)4/h5-8,10,13H,1-4H3,(H,20,21)(H3,18,19,22).
What are the key properties of N-[(4-tert-butylphenyl)-cyanomethyl]-2-(carbamoylamino)propanamide?
N-[(4-tert-butylphenyl)-cyanomethyl]-2-(carbamoylamino)propanamide has a molecular weight of 302.38 g/mol, XLogP of 1.72, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butylphenyl)-cyanomethyl]-2-(carbamoylamino)propanamide is sourced from PubChem (CID 56803706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).