1-[[4-(benzamidocarbamoyl)phenyl]methyl]-3-propan-2-ylurea

C19H22N4O3 — CID 40727881

IUPAC1-[[4-(benzamidocarbamoyl)phenyl]methyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NCc1ccc(C(=O)NNC(=O)c2ccccc2)cc1
InChIInChI=1S/C19H22N4O3/c1-13(2)21-19(26)20-12-14-8-10-16(11-9-14)18(25)23-22-17(24)15-6-4-3-5-7-15/h3-11,13H,12H2,1-2H3,(H,22,24)(H,23,25)(H2,20,21,26)
InChIKeyIJVOQFDVXKNNJJ-UHFFFAOYSA-N
MW354.41 g/mol
LogP1.97
Rot. Bonds5

About 1-[[4-(benzamidocarbamoyl)phenyl]methyl]-3-propan-2-ylurea

1-[[4-(benzamidocarbamoyl)phenyl]methyl]-3-propan-2-ylurea (PubChem CID 40727881) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is 1-[[4-(benzamidocarbamoyl)phenyl]methyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[[4-(benzamidocarbamoyl)phenyl]methyl]-3-propan-2-ylurea
PubChem CID40727881
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Name1-[[4-(benzamidocarbamoyl)phenyl]methyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NCc1ccc(C(=O)NNC(=O)c2ccccc2)cc1
InChIInChI=1S/C19H22N4O3/c1-13(2)21-19(26)20-12-14-8-10-16(11-9-14)18(25)23-22-17(24)15-6-4-3-5-7-15/h3-11,13H,12H2,1-2H3,(H,22,24)(H,23,25)(H2,20,21,26)
InChIKeyIJVOQFDVXKNNJJ-UHFFFAOYSA-N
XLogP1.97
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 51.97
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

N-methyl-4-[(propan-2-ylcarbamoylamino)methyl]benzamide
CID 47116390
1-[[4-[(cyclopropanecarbonylamino)carbamoyl]phenyl]methyl]-3-propan-2-ylurea
CID 9274115
N-ethyl-4-[(propan-2-ylcarbamoylamino)methyl]benzamide
CID 9207204
1-[[4-[[(3,5-dimethoxybenzoyl)amino]carbamoyl]phenyl]methyl]-3-propan-2-ylurea
CID 9328543
N-methoxy-4-[(propan-2-ylcarbamoylamino)methyl]benzamide
CID 33101638
N-[(2R)-2-(dimethylamino)-2-phenylethyl]-4-[(propan-2-ylcarbamoylamino)methyl]benzamide
CID 9369212
N-(3-phenylsulfanylpropyl)-4-[(propan-2-ylcarbamoylamino)methyl]benzamide
CID 9156837
N-[2,6-di(propan-2-yl)phenyl]-4-[(propan-2-ylcarbamoylamino)methyl]benzamide
CID 9453639
4-[(propan-2-ylcarbamoylamino)methyl]-N-(thiophen-2-ylmethyl)benzamide
CID 9374254
N-[[4-[2-(propan-2-ylamino)acetyl]phenyl]methyl]benzamide
CID 148634937
N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]-4-[(propan-2-ylcarbamoylamino)methyl]benzamide
CID 9227810
N-(3,5-dichlorophenyl)-4-[(propan-2-ylcarbamoylamino)methyl]benzamide
CID 9206376

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(benzamidocarbamoyl)phenyl]methyl]-3-propan-2-ylurea?
The IUPAC name of 1-[[4-(benzamidocarbamoyl)phenyl]methyl]-3-propan-2-ylurea (CID 40727881) is 1-[[4-(benzamidocarbamoyl)phenyl]methyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[[4-(benzamidocarbamoyl)phenyl]methyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[[4-(benzamidocarbamoyl)phenyl]methyl]-3-propan-2-ylurea is CC(C)NC(=O)NCc1ccc(C(=O)NNC(=O)c2ccccc2)cc1.
What is the InChIKey of 1-[[4-(benzamidocarbamoyl)phenyl]methyl]-3-propan-2-ylurea?
The InChIKey is IJVOQFDVXKNNJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3/c1-13(2)21-19(26)20-12-14-8-10-16(11-9-14)18(25)23-22-17(24)15-6-4-3-5-7-15/h3-11,13H,12H2,1-2H3,(H,22,24)(H,23,25)(H2,20,21,26).
What are the key properties of 1-[[4-(benzamidocarbamoyl)phenyl]methyl]-3-propan-2-ylurea?
1-[[4-(benzamidocarbamoyl)phenyl]methyl]-3-propan-2-ylurea has a molecular weight of 354.41 g/mol, XLogP of 1.97, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(benzamidocarbamoyl)phenyl]methyl]-3-propan-2-ylurea is sourced from PubChem (CID 40727881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).