1-benzyl-3-[1-(2-benzylhydrazinyl)-3,3-dimethyl-1-oxobutan-2-yl]urea

C21H28N4O2 — CID 72991474

IUPAC1-benzyl-3-[1-(2-benzylhydrazinyl)-3,3-dimethyl-1-oxobutan-2-yl]urea
SMILESCC(C)(C)C(NC(=O)NCc1ccccc1)C(=O)NNCc1ccccc1
InChIInChI=1S/C21H28N4O2/c1-21(2,3)18(19(26)25-23-15-17-12-8-5-9-13-17)24-20(27)22-14-16-10-6-4-7-11-16/h4-13,18,23H,14-15H2,1-3H3,(H,25,26)(H2,22,24,27)
InChIKeyRUMHVVPWYIZNGP-UHFFFAOYSA-N
MW368.48 g/mol
LogP2.72
Rot. Bonds7

About 1-benzyl-3-[1-(2-benzylhydrazinyl)-3,3-dimethyl-1-oxobutan-2-yl]urea

1-benzyl-3-[1-(2-benzylhydrazinyl)-3,3-dimethyl-1-oxobutan-2-yl]urea (PubChem CID 72991474) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 1-benzyl-3-[1-(2-benzylhydrazinyl)-3,3-dimethyl-1-oxobutan-2-yl]urea.

Molecular Properties

Compound Name1-benzyl-3-[1-(2-benzylhydrazinyl)-3,3-dimethyl-1-oxobutan-2-yl]urea
PubChem CID72991474
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name1-benzyl-3-[1-(2-benzylhydrazinyl)-3,3-dimethyl-1-oxobutan-2-yl]urea
SMILESCC(C)(C)C(NC(=O)NCc1ccccc1)C(=O)NNCc1ccccc1
InChIInChI=1S/C21H28N4O2/c1-21(2,3)18(19(26)25-23-15-17-12-8-5-9-13-17)24-20(27)22-14-16-10-6-4-7-11-16/h4-13,18,23H,14-15H2,1-3H3,(H,25,26)(H2,22,24,27)
InChIKeyRUMHVVPWYIZNGP-UHFFFAOYSA-N
XLogP2.72
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-acetamido-N-benzyl-3,3-dimethylbutanamide
CID 53364150
(2R)-2-[(4-ethylphenyl)methylcarbamoylamino]-3,3-dimethylbutanoic acid
CID 106900425
(2S)-3,3-dimethyl-2-[(4-methylphenyl)methylcarbamoylamino]butanoic acid
CID 61189588
(2S)-3,3-dimethyl-2-(pyridin-4-ylmethylcarbamoylamino)butanoic acid
CID 61194954
(2S)-N-benzyl-3,3-dimethyl-2-(phenylcarbamothioylamino)butanamide
CID 102278044
(3R)-3-[[1-(benzylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-5-methylhexanoic acid
CID 10523588
(2R)-3,3-dimethyl-2-(2-phenylethylcarbamoylamino)butanoic acid
CID 103927529
(2R)-N'-benzyl-2,4-dihydroxy-3,3-dimethylbutanehydrazide
CID 3048066
methyl 2-[[3-[[(1-methoxy-3,3-dimethyl-1-oxobutan-2-yl)carbamoylamino]methyl]phenyl]methylcarbamoylamino]-3,3-dimethylbutanoate
CID 90084118
1-benzyl-3-(1-hydroxy-3-methylbutan-2-yl)urea
CID 74321598
benzyl N-[(3S)-2-(2-benzylhydrazinyl)-4,4-dimethylpent-1-en-3-yl]carbamate
CID 89192593
1-benzyl-3-[(2R)-1-hydroxypropan-2-yl]urea
CID 94035272

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[1-(2-benzylhydrazinyl)-3,3-dimethyl-1-oxobutan-2-yl]urea?
The IUPAC name of 1-benzyl-3-[1-(2-benzylhydrazinyl)-3,3-dimethyl-1-oxobutan-2-yl]urea (CID 72991474) is 1-benzyl-3-[1-(2-benzylhydrazinyl)-3,3-dimethyl-1-oxobutan-2-yl]urea.
What is the SMILES notation for 1-benzyl-3-[1-(2-benzylhydrazinyl)-3,3-dimethyl-1-oxobutan-2-yl]urea?
The canonical SMILES for 1-benzyl-3-[1-(2-benzylhydrazinyl)-3,3-dimethyl-1-oxobutan-2-yl]urea is CC(C)(C)C(NC(=O)NCc1ccccc1)C(=O)NNCc1ccccc1.
What is the InChIKey of 1-benzyl-3-[1-(2-benzylhydrazinyl)-3,3-dimethyl-1-oxobutan-2-yl]urea?
The InChIKey is RUMHVVPWYIZNGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-21(2,3)18(19(26)25-23-15-17-12-8-5-9-13-17)24-20(27)22-14-16-10-6-4-7-11-16/h4-13,18,23H,14-15H2,1-3H3,(H,25,26)(H2,22,24,27).
What are the key properties of 1-benzyl-3-[1-(2-benzylhydrazinyl)-3,3-dimethyl-1-oxobutan-2-yl]urea?
1-benzyl-3-[1-(2-benzylhydrazinyl)-3,3-dimethyl-1-oxobutan-2-yl]urea has a molecular weight of 368.48 g/mol, XLogP of 2.72, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[1-(2-benzylhydrazinyl)-3,3-dimethyl-1-oxobutan-2-yl]urea is sourced from PubChem (CID 72991474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).