N-(3-aminobutyl)-3-(carbamoylamino)benzamide

C12H18N4O2 — CID 119496000

IUPACN-(3-aminobutyl)-3-(carbamoylamino)benzamide
SMILESCC(N)CCNC(=O)c1cccc(NC(N)=O)c1
InChIInChI=1S/C12H18N4O2/c1-8(13)5-6-15-11(17)9-3-2-4-10(7-9)16-12(14)18/h2-4,7-8H,5-6,13H2,1H3,(H,15,17)(H3,14,16,18)
InChIKeyVURCUTAWQXICCE-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.64
Rot. Bonds5

About N-(3-aminobutyl)-3-(carbamoylamino)benzamide

N-(3-aminobutyl)-3-(carbamoylamino)benzamide (PubChem CID 119496000) has the molecular formula C12H18N4O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is N-(3-aminobutyl)-3-(carbamoylamino)benzamide.

Molecular Properties

Compound NameN-(3-aminobutyl)-3-(carbamoylamino)benzamide
PubChem CID119496000
Molecular FormulaC12H18N4O2
Molecular Weight250.30 g/mol
Exact Mass250.14
IUPAC NameN-(3-aminobutyl)-3-(carbamoylamino)benzamide
SMILESCC(N)CCNC(=O)c1cccc(NC(N)=O)c1
InChIInChI=1S/C12H18N4O2/c1-8(13)5-6-15-11(17)9-3-2-4-10(7-9)16-12(14)18/h2-4,7-8H,5-6,13H2,1H3,(H,15,17)(H3,14,16,18)
InChIKeyVURCUTAWQXICCE-UHFFFAOYSA-N
XLogP0.64
TPSA110.24 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

3-N-(3-aminobutyl)benzene-1,3-dicarboxamide;hydrochloride
CID 119498174
N-(2-benzamidoethyl)-3-(carbamoylamino)benzamide
CID 38205035
3-(carbamoylamino)-N-(3-propan-2-yloxypropyl)benzamide
CID 29209849
3-acetamido-N-(3-methylbutyl)benzamide
CID 17458569
3-N-(3-aminobutyl)-1-N-propylbenzene-1,3-dicarboxamide;hydrochloride
CID 119495246
3-(carbamoylamino)-N-(2,2-diphenylethyl)benzamide
CID 26313248
3-(carbamoylamino)-N-[2-(4-methylphenyl)ethyl]benzamide
CID 134691241
3-(carbamoylamino)-N-[2-(2-fluorophenyl)ethyl]benzamide
CID 9474305
3-(carbamoylamino)-N-[3-(N-methylanilino)propyl]benzamide
CID 37315817
3-(carbamoylamino)-N-[(2-fluorophenyl)methyl]benzamide
CID 8870626
3-[(2-amino-3-methylbutanoyl)amino]-N-propylbenzamide
CID 43700232
3-[[(2R)-2-amino-3-methylbutanoyl]amino]-N-propylbenzamide
CID 79011822

Frequently Asked Questions

What is the IUPAC name of N-(3-aminobutyl)-3-(carbamoylamino)benzamide?
The IUPAC name of N-(3-aminobutyl)-3-(carbamoylamino)benzamide (CID 119496000) is N-(3-aminobutyl)-3-(carbamoylamino)benzamide.
What is the SMILES notation for N-(3-aminobutyl)-3-(carbamoylamino)benzamide?
The canonical SMILES for N-(3-aminobutyl)-3-(carbamoylamino)benzamide is CC(N)CCNC(=O)c1cccc(NC(N)=O)c1.
What is the InChIKey of N-(3-aminobutyl)-3-(carbamoylamino)benzamide?
The InChIKey is VURCUTAWQXICCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2/c1-8(13)5-6-15-11(17)9-3-2-4-10(7-9)16-12(14)18/h2-4,7-8H,5-6,13H2,1H3,(H,15,17)(H3,14,16,18).
What are the key properties of N-(3-aminobutyl)-3-(carbamoylamino)benzamide?
N-(3-aminobutyl)-3-(carbamoylamino)benzamide has a molecular weight of 250.30 g/mol, XLogP of 0.64, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminobutyl)-3-(carbamoylamino)benzamide is sourced from PubChem (CID 119496000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).