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

C16H22N4O3 — CID 9274115

IUPAC1-[[4-[(cyclopropanecarbonylamino)carbamoyl]phenyl]methyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NCc1ccc(C(=O)NNC(=O)C2CC2)cc1
InChIInChI=1S/C16H22N4O3/c1-10(2)18-16(23)17-9-11-3-5-12(6-4-11)14(21)19-20-15(22)13-7-8-13/h3-6,10,13H,7-9H2,1-2H3,(H,19,21)(H,20,22)(H2,17,18,23)
InChIKeyIQTVDDBLTYOTNI-UHFFFAOYSA-N
MW318.38 g/mol
LogP1.07
Rot. Bonds5

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

1-[[4-[(cyclopropanecarbonylamino)carbamoyl]phenyl]methyl]-3-propan-2-ylurea (PubChem CID 9274115) has the molecular formula C16H22N4O3 and a molecular weight of 318.38 g/mol. Its IUPAC name is 1-[[4-[(cyclopropanecarbonylamino)carbamoyl]phenyl]methyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[[4-[(cyclopropanecarbonylamino)carbamoyl]phenyl]methyl]-3-propan-2-ylurea
PubChem CID9274115
Molecular FormulaC16H22N4O3
Molecular Weight318.38 g/mol
Exact Mass318.17
IUPAC Name1-[[4-[(cyclopropanecarbonylamino)carbamoyl]phenyl]methyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NCc1ccc(C(=O)NNC(=O)C2CC2)cc1
InChIInChI=1S/C16H22N4O3/c1-10(2)18-16(23)17-9-11-3-5-12(6-4-11)14(21)19-20-15(22)13-7-8-13/h3-6,10,13H,7-9H2,1-2H3,(H,19,21)(H,20,22)(H2,17,18,23)
InChIKeyIQTVDDBLTYOTNI-UHFFFAOYSA-N
XLogP1.07
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 51.07
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

1-[[4-(benzamidocarbamoyl)phenyl]methyl]-3-propan-2-ylurea
CID 40727881
N-methyl-4-[(propan-2-ylcarbamoylamino)methyl]benzamide
CID 47116390
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'-(cyclohexanecarbonyl)-4-(2-methylpropyl)benzohydrazide
CID 8639719
N-butan-2-yl-4-[(cyclobutanecarbonylamino)methyl]benzamide
CID 51082846
N-methoxy-4-[(propan-2-ylcarbamoylamino)methyl]benzamide
CID 33101638
N-(1-cyclopropylpyrrolidin-3-yl)-4-[(propan-2-ylcarbamoylamino)methyl]benzamide
CID 47074742
1-[(4-piperidin-1-ylphenyl)methyl]-3-propan-2-ylurea
CID 47278796
N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]-4-[(propan-2-ylcarbamoylamino)methyl]benzamide
CID 9227810
N-(1,3-benzodioxol-5-yl)-1-[4-[(propan-2-ylcarbamoylamino)methyl]benzoyl]piperidine-4-carboxamide
CID 31715054
N'-(cyclohexanecarbonyl)-4-propan-2-ylbenzohydrazide
CID 17177548

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(cyclopropanecarbonylamino)carbamoyl]phenyl]methyl]-3-propan-2-ylurea?
The IUPAC name of 1-[[4-[(cyclopropanecarbonylamino)carbamoyl]phenyl]methyl]-3-propan-2-ylurea (CID 9274115) is 1-[[4-[(cyclopropanecarbonylamino)carbamoyl]phenyl]methyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[[4-[(cyclopropanecarbonylamino)carbamoyl]phenyl]methyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[[4-[(cyclopropanecarbonylamino)carbamoyl]phenyl]methyl]-3-propan-2-ylurea is CC(C)NC(=O)NCc1ccc(C(=O)NNC(=O)C2CC2)cc1.
What is the InChIKey of 1-[[4-[(cyclopropanecarbonylamino)carbamoyl]phenyl]methyl]-3-propan-2-ylurea?
The InChIKey is IQTVDDBLTYOTNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3/c1-10(2)18-16(23)17-9-11-3-5-12(6-4-11)14(21)19-20-15(22)13-7-8-13/h3-6,10,13H,7-9H2,1-2H3,(H,19,21)(H,20,22)(H2,17,18,23).
What are the key properties of 1-[[4-[(cyclopropanecarbonylamino)carbamoyl]phenyl]methyl]-3-propan-2-ylurea?
1-[[4-[(cyclopropanecarbonylamino)carbamoyl]phenyl]methyl]-3-propan-2-ylurea has a molecular weight of 318.38 g/mol, XLogP of 1.07, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(cyclopropanecarbonylamino)carbamoyl]phenyl]methyl]-3-propan-2-ylurea is sourced from PubChem (CID 9274115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).