N-(N'-butylcarbamimidoyl)-3-phenylprop-2-enamide

C14H19N3O — CID 91609124

IUPACN-(N'-butylcarbamimidoyl)-3-phenylprop-2-enamide
SMILESCCCC/N=C(\N)NC(=O)C=Cc1ccccc1
InChIInChI=1S/C14H19N3O/c1-2-3-11-16-14(15)17-13(18)10-9-12-7-5-4-6-8-12/h4-10H,2-3,11H2,1H3,(H3,15,16,17,18)
InChIKeyFTJPUBXDEHCPPS-UHFFFAOYSA-N
MW245.33 g/mol
LogP1.93
Rot. Bonds5

About N-(N'-butylcarbamimidoyl)-3-phenylprop-2-enamide

N-(N'-butylcarbamimidoyl)-3-phenylprop-2-enamide (PubChem CID 91609124) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is N-(N'-butylcarbamimidoyl)-3-phenylprop-2-enamide.

Molecular Properties

Compound NameN-(N'-butylcarbamimidoyl)-3-phenylprop-2-enamide
PubChem CID91609124
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC NameN-(N'-butylcarbamimidoyl)-3-phenylprop-2-enamide
SMILESCCCC/N=C(\N)NC(=O)C=Cc1ccccc1
InChIInChI=1S/C14H19N3O/c1-2-3-11-16-14(15)17-13(18)10-9-12-7-5-4-6-8-12/h4-10H,2-3,11H2,1H3,(H3,15,16,17,18)
InChIKeyFTJPUBXDEHCPPS-UHFFFAOYSA-N
XLogP1.93
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[N-butyl-C-(2-phenylethenyl)carbonimidoyl]urea;hydrochloride
CID 70532791
(E)-N'-butyl-3-phenylprop-2-enimidamide;hydrochloride
CID 69131247
[(E)-3-phenylprop-2-enoyl]carbamic acid
CID 140993183
(N'-butylcarbamimidoyl)urea
CID 10975769
(E)-3-phenyl-N-[N'-(trifluoromethoxy)carbamimidoyl]prop-2-enamide
CID 173169651
(E)-N-(heptylcarbamothioyl)-3-phenylprop-2-enamide
CID 6119188
1-(N'-butylcarbamimidoyl)-3-(2,6-dimethylphenyl)urea
CID 13023382
methyl 2-(3-phenylprop-2-enoylamino)hexanoate
CID 78410683
(E)-N-(2-methoxyacetyl)-3-phenylprop-2-enamide
CID 70157750
diethyl 2-(3-phenylprop-2-enoylamino)propanedioate
CID 141472099
3-oxo-N-[(E)-3-phenylprop-2-enoyl]butanamide
CID 12682099
2,2-dimethyl-N-[(E)-3-phenylprop-2-enoyl]propanamide
CID 102034049

Frequently Asked Questions

What is the IUPAC name of N-(N'-butylcarbamimidoyl)-3-phenylprop-2-enamide?
The IUPAC name of N-(N'-butylcarbamimidoyl)-3-phenylprop-2-enamide (CID 91609124) is N-(N'-butylcarbamimidoyl)-3-phenylprop-2-enamide.
What is the SMILES notation for N-(N'-butylcarbamimidoyl)-3-phenylprop-2-enamide?
The canonical SMILES for N-(N'-butylcarbamimidoyl)-3-phenylprop-2-enamide is CCCC/N=C(\N)NC(=O)C=Cc1ccccc1.
What is the InChIKey of N-(N'-butylcarbamimidoyl)-3-phenylprop-2-enamide?
The InChIKey is FTJPUBXDEHCPPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O/c1-2-3-11-16-14(15)17-13(18)10-9-12-7-5-4-6-8-12/h4-10H,2-3,11H2,1H3,(H3,15,16,17,18).
What are the key properties of N-(N'-butylcarbamimidoyl)-3-phenylprop-2-enamide?
N-(N'-butylcarbamimidoyl)-3-phenylprop-2-enamide has a molecular weight of 245.33 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(N'-butylcarbamimidoyl)-3-phenylprop-2-enamide is sourced from PubChem (CID 91609124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).