1-butyl-3-[(2,2-diphenylcyclopropanecarbonyl)amino]urea

C21H25N3O2 — CID 3548176

IUPAC1-butyl-3-[(2,2-diphenylcyclopropanecarbonyl)amino]urea
SMILESCCCCNC(=O)NNC(=O)C1CC1(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H25N3O2/c1-2-3-14-22-20(26)24-23-19(25)18-15-21(18,16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,18H,2-3,14-15H2,1H3,(H,23,25)(H2,22,24,26)
InChIKeyYXXPDMHJVOJDSK-UHFFFAOYSA-N
MW351.45 g/mol
LogP3.12
Rot. Bonds6

About 1-butyl-3-[(2,2-diphenylcyclopropanecarbonyl)amino]urea

1-butyl-3-[(2,2-diphenylcyclopropanecarbonyl)amino]urea (PubChem CID 3548176) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is 1-butyl-3-[(2,2-diphenylcyclopropanecarbonyl)amino]urea.

Molecular Properties

Compound Name1-butyl-3-[(2,2-diphenylcyclopropanecarbonyl)amino]urea
PubChem CID3548176
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name1-butyl-3-[(2,2-diphenylcyclopropanecarbonyl)amino]urea
SMILESCCCCNC(=O)NNC(=O)C1CC1(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H25N3O2/c1-2-3-14-22-20(26)24-23-19(25)18-15-21(18,16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,18H,2-3,14-15H2,1H3,(H,23,25)(H2,22,24,26)
InChIKeyYXXPDMHJVOJDSK-UHFFFAOYSA-N
XLogP3.12
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-butan-2-ylideneamino]-2,2-diphenylcyclopropane-1-carboxamide
CID 25250653
1-pentyl-3-(1-phenylcyclopropyl)urea
CID 110490775
2,2-diphenyl-N-(2-piperidin-1-ylethyl)cyclopropane-1-carboxamide
CID 171979462
2,2-diphenyl-N-(4-phenyldiazenylphenyl)cyclopropane-1-carboxamide
CID 6611307
N-[(E)-1-(4-fluorophenyl)butylideneamino]-2,2-diphenylcyclopropane-1-carboxamide
CID 56692976
1-butyl-3-[(2-hydroxyphenyl)methyl]urea
CID 115598931
1-butyl-3-(3-phenylbutyl)urea
CID 115600283
(1S)-N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-2,2-diphenylcyclopropane-1-carboxamide
CID 135780050
(1R)-N-[(Z)-(5-bromo-3-ethoxy-2-hydroxyphenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide
CID 136852920
methyl 2-[(2,2-diphenylcyclopropanecarbonyl)amino]-3-phenylpropanoate
CID 67989155
N-butyl-1-ethylsulfonyl-4-phenylpiperidine-4-carboxamide
CID 78815994
(2S)-N-butyl-2-[(butylcarbamoylamino)carbamoyl]pyrrolidine-1-carboxamide
CID 102288656

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[(2,2-diphenylcyclopropanecarbonyl)amino]urea?
The IUPAC name of 1-butyl-3-[(2,2-diphenylcyclopropanecarbonyl)amino]urea (CID 3548176) is 1-butyl-3-[(2,2-diphenylcyclopropanecarbonyl)amino]urea.
What is the SMILES notation for 1-butyl-3-[(2,2-diphenylcyclopropanecarbonyl)amino]urea?
The canonical SMILES for 1-butyl-3-[(2,2-diphenylcyclopropanecarbonyl)amino]urea is CCCCNC(=O)NNC(=O)C1CC1(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-butyl-3-[(2,2-diphenylcyclopropanecarbonyl)amino]urea?
The InChIKey is YXXPDMHJVOJDSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-2-3-14-22-20(26)24-23-19(25)18-15-21(18,16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,18H,2-3,14-15H2,1H3,(H,23,25)(H2,22,24,26).
What are the key properties of 1-butyl-3-[(2,2-diphenylcyclopropanecarbonyl)amino]urea?
1-butyl-3-[(2,2-diphenylcyclopropanecarbonyl)amino]urea has a molecular weight of 351.45 g/mol, XLogP of 3.12, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[(2,2-diphenylcyclopropanecarbonyl)amino]urea is sourced from PubChem (CID 3548176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).