[N-butyl-C-(2-phenylethenyl)carbonimidoyl]urea;hydrochloride

C14H20ClN3O — CID 70532791

IUPAC[N-butyl-C-(2-phenylethenyl)carbonimidoyl]urea;hydrochloride
SMILESCCCC/N=C(/C=Cc1ccccc1)NC(N)=O.Cl
InChIInChI=1S/C14H19N3O.ClH/c1-2-3-11-16-13(17-14(15)18)10-9-12-7-5-4-6-8-12;/h4-10H,2-3,11H2,1H3,(H3,15,16,17,18);1H
InChIKeyNMBBFEUPPICCPY-UHFFFAOYSA-N
MW281.79 g/mol
LogP2.99
Rot. Bonds5

About [N-butyl-C-(2-phenylethenyl)carbonimidoyl]urea;hydrochloride

[N-butyl-C-(2-phenylethenyl)carbonimidoyl]urea;hydrochloride (PubChem CID 70532791) has the molecular formula C14H20ClN3O and a molecular weight of 281.79 g/mol. Its IUPAC name is [N-butyl-C-(2-phenylethenyl)carbonimidoyl]urea;hydrochloride.

Molecular Properties

Compound Name[N-butyl-C-(2-phenylethenyl)carbonimidoyl]urea;hydrochloride
PubChem CID70532791
Molecular FormulaC14H20ClN3O
Molecular Weight281.79 g/mol
Exact Mass281.13
IUPAC Name[N-butyl-C-(2-phenylethenyl)carbonimidoyl]urea;hydrochloride
SMILESCCCC/N=C(/C=Cc1ccccc1)NC(N)=O.Cl
InChIInChI=1S/C14H19N3O.ClH/c1-2-3-11-16-13(17-14(15)18)10-9-12-7-5-4-6-8-12;/h4-10H,2-3,11H2,1H3,(H3,15,16,17,18);1H
InChIKeyNMBBFEUPPICCPY-UHFFFAOYSA-N
XLogP2.99
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.79
LogP ≤ 52.99
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'}

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Related Compounds

N-(N'-butylcarbamimidoyl)-3-phenylprop-2-enamide
CID 91609124
(E)-N'-butyl-3-phenylprop-2-enimidamide;hydrochloride
CID 69131247
[N-methyl-C-(2-phenylethenyl)carbonimidoyl]urea
CID 54228686
[N-cyclohexyl-C-[(E)-2-phenylethenyl]carbonimidoyl]urea
CID 13209275
(N'-butylcarbamimidoyl)urea
CID 10975769
(E,4S)-4-hydroxy-1-phenyloct-1-en-3-one
CID 100976642
pentanoic acid;3-phenylprop-2-enoic acid
CID 130331806
(Z)-1-phenyltetradec-1-en-3-one
CID 98536945
1-phenylundec-1-en-3-one
CID 3805572
[(E)-3-phenylprop-2-enoyl]carbamic acid
CID 140993183
(2E,4E)-N-butyl-3-tert-butyl-5-phenylpenta-2,4-dien-1-imine
CID 10015927
1,3-diphenylprop-2-en-1-one;pentylthiourea
CID 174617876

Frequently Asked Questions

What is the IUPAC name of [N-butyl-C-(2-phenylethenyl)carbonimidoyl]urea;hydrochloride?
The IUPAC name of [N-butyl-C-(2-phenylethenyl)carbonimidoyl]urea;hydrochloride (CID 70532791) is [N-butyl-C-(2-phenylethenyl)carbonimidoyl]urea;hydrochloride.
What is the SMILES notation for [N-butyl-C-(2-phenylethenyl)carbonimidoyl]urea;hydrochloride?
The canonical SMILES for [N-butyl-C-(2-phenylethenyl)carbonimidoyl]urea;hydrochloride is CCCC/N=C(/C=Cc1ccccc1)NC(N)=O.Cl.
What is the InChIKey of [N-butyl-C-(2-phenylethenyl)carbonimidoyl]urea;hydrochloride?
The InChIKey is NMBBFEUPPICCPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O.ClH/c1-2-3-11-16-13(17-14(15)18)10-9-12-7-5-4-6-8-12;/h4-10H,2-3,11H2,1H3,(H3,15,16,17,18);1H.
What are the key properties of [N-butyl-C-(2-phenylethenyl)carbonimidoyl]urea;hydrochloride?
[N-butyl-C-(2-phenylethenyl)carbonimidoyl]urea;hydrochloride has a molecular weight of 281.79 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [N-butyl-C-(2-phenylethenyl)carbonimidoyl]urea;hydrochloride is sourced from PubChem (CID 70532791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).