1-[3-[[benzoyl(tert-butyl)amino]carbamoyl]phenyl]-3-ethylurea

C21H26N4O3 — CID 134100555

IUPAC1-[3-[[benzoyl(tert-butyl)amino]carbamoyl]phenyl]-3-ethylurea
SMILESCCNC(=O)Nc1cccc(C(=O)NN(C(=O)c2ccccc2)C(C)(C)C)c1
InChIInChI=1S/C21H26N4O3/c1-5-22-20(28)23-17-13-9-12-16(14-17)18(26)24-25(21(2,3)4)19(27)15-10-7-6-8-11-15/h6-14H,5H2,1-4H3,(H,24,26)(H2,22,23,28)
InChIKeyXKJAPHYGAOJIGG-UHFFFAOYSA-N
MW382.46 g/mol
LogP3.41
Rot. Bonds4

About 1-[3-[[benzoyl(tert-butyl)amino]carbamoyl]phenyl]-3-ethylurea

1-[3-[[benzoyl(tert-butyl)amino]carbamoyl]phenyl]-3-ethylurea (PubChem CID 134100555) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is 1-[3-[[benzoyl(tert-butyl)amino]carbamoyl]phenyl]-3-ethylurea.

Molecular Properties

Compound Name1-[3-[[benzoyl(tert-butyl)amino]carbamoyl]phenyl]-3-ethylurea
PubChem CID134100555
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Name1-[3-[[benzoyl(tert-butyl)amino]carbamoyl]phenyl]-3-ethylurea
SMILESCCNC(=O)Nc1cccc(C(=O)NN(C(=O)c2ccccc2)C(C)(C)C)c1
InChIInChI=1S/C21H26N4O3/c1-5-22-20(28)23-17-13-9-12-16(14-17)18(26)24-25(21(2,3)4)19(27)15-10-7-6-8-11-15/h6-14H,5H2,1-4H3,(H,24,26)(H2,22,23,28)
InChIKeyXKJAPHYGAOJIGG-UHFFFAOYSA-N
XLogP3.41
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-tert-butyl-N'-propanoylbenzohydrazide
CID 57065241
N-ethyl-3-(2-methylpropylcarbamoylamino)benzamide
CID 47200674
3-(2-benzamidoethylcarbamoylamino)-N-tert-butylbenzamide
CID 55820315
3-acetamido-N-ethylbenzamide
CID 17230670
1-ethyl-3-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]urea
CID 13119872
3-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]benzoic acid
CID 61192307
1-benzyl-3-(3-propanoylphenyl)urea
CID 141242249
2-[[3-(ethylcarbamoyl)phenyl]carbamoyl]benzoic acid
CID 17230631
N-ethyl-3-(3-methoxypropylcarbamoylamino)benzamide
CID 47200679
3-[[2-(ethylamino)-2-oxoethyl]carbamoylamino]-N-methyl-N-phenylbenzamide
CID 87010500
N-tert-butyl-N'-(2-hydroxy-2,2-diphenylacetyl)benzohydrazide
CID 139719107
N-ethyl-3-(3-phenylpropanoylamino)benzamide
CID 17230644

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[benzoyl(tert-butyl)amino]carbamoyl]phenyl]-3-ethylurea?
The IUPAC name of 1-[3-[[benzoyl(tert-butyl)amino]carbamoyl]phenyl]-3-ethylurea (CID 134100555) is 1-[3-[[benzoyl(tert-butyl)amino]carbamoyl]phenyl]-3-ethylurea.
What is the SMILES notation for 1-[3-[[benzoyl(tert-butyl)amino]carbamoyl]phenyl]-3-ethylurea?
The canonical SMILES for 1-[3-[[benzoyl(tert-butyl)amino]carbamoyl]phenyl]-3-ethylurea is CCNC(=O)Nc1cccc(C(=O)NN(C(=O)c2ccccc2)C(C)(C)C)c1.
What is the InChIKey of 1-[3-[[benzoyl(tert-butyl)amino]carbamoyl]phenyl]-3-ethylurea?
The InChIKey is XKJAPHYGAOJIGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-5-22-20(28)23-17-13-9-12-16(14-17)18(26)24-25(21(2,3)4)19(27)15-10-7-6-8-11-15/h6-14H,5H2,1-4H3,(H,24,26)(H2,22,23,28).
What are the key properties of 1-[3-[[benzoyl(tert-butyl)amino]carbamoyl]phenyl]-3-ethylurea?
1-[3-[[benzoyl(tert-butyl)amino]carbamoyl]phenyl]-3-ethylurea has a molecular weight of 382.46 g/mol, XLogP of 3.41, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[benzoyl(tert-butyl)amino]carbamoyl]phenyl]-3-ethylurea is sourced from PubChem (CID 134100555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).