1-propan-2-yl-3-[3-[(1H-pyrrole-2-carbonylamino)carbamoyl]phenyl]urea

C16H19N5O3 — CID 78868165

IUPAC1-propan-2-yl-3-[3-[(1H-pyrrole-2-carbonylamino)carbamoyl]phenyl]urea
SMILESCC(C)NC(=O)Nc1cccc(C(=O)NNC(=O)c2ccc[nH]2)c1
InChIInChI=1S/C16H19N5O3/c1-10(2)18-16(24)19-12-6-3-5-11(9-12)14(22)20-21-15(23)13-7-4-8-17-13/h3-10,17H,1-2H3,(H,20,22)(H,21,23)(H2,18,19,24)
InChIKeyQQFVVPFPNGJOKH-UHFFFAOYSA-N
MW329.36 g/mol
LogP1.62
Rot. Bonds4

About 1-propan-2-yl-3-[3-[(1H-pyrrole-2-carbonylamino)carbamoyl]phenyl]urea

1-propan-2-yl-3-[3-[(1H-pyrrole-2-carbonylamino)carbamoyl]phenyl]urea (PubChem CID 78868165) has the molecular formula C16H19N5O3 and a molecular weight of 329.36 g/mol. Its IUPAC name is 1-propan-2-yl-3-[3-[(1H-pyrrole-2-carbonylamino)carbamoyl]phenyl]urea.

Molecular Properties

Compound Name1-propan-2-yl-3-[3-[(1H-pyrrole-2-carbonylamino)carbamoyl]phenyl]urea
PubChem CID78868165
Molecular FormulaC16H19N5O3
Molecular Weight329.36 g/mol
Exact Mass329.15
IUPAC Name1-propan-2-yl-3-[3-[(1H-pyrrole-2-carbonylamino)carbamoyl]phenyl]urea
SMILESCC(C)NC(=O)Nc1cccc(C(=O)NNC(=O)c2ccc[nH]2)c1
InChIInChI=1S/C16H19N5O3/c1-10(2)18-16(24)19-12-6-3-5-11(9-12)14(22)20-21-15(23)13-7-4-8-17-13/h3-10,17H,1-2H3,(H,20,22)(H,21,23)(H2,18,19,24)
InChIKeyQQFVVPFPNGJOKH-UHFFFAOYSA-N
XLogP1.62
TPSA115.12 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 51.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-N-[3-[(1H-pyrrole-2-carbonylamino)carbamoyl]phenyl]propanamide
CID 78840745
1-[3-[[(2-hydroxybenzoyl)amino]carbamoyl]phenyl]-3-propan-2-ylurea
CID 46429431
N-methoxy-3-(propan-2-ylcarbamoylamino)benzamide
CID 38039799
N-(3-methoxypropyl)-3-(propan-2-ylcarbamoylamino)benzamide
CID 46437560
N-propan-2-yl-1H-pyrrole-2-carboxamide
CID 18712343
N-[3-(propanoylamino)phenyl]-3-(propan-2-ylcarbamoylamino)benzamide
CID 38043079
N-(2-hydroxypropyl)-3-(propan-2-ylcarbamoylamino)benzamide
CID 78869572
1-propan-2-yl-3-[[3-(propan-2-ylcarbamothioylamino)benzoyl]amino]thiourea
CID 8626475
N-[4-(1H-imidazol-2-yl)phenyl]-3-(propan-2-ylcarbamoylamino)benzamide
CID 60613400
3-(propan-2-ylcarbamoylamino)-N-(2,2,2-trifluoroethyl)benzamide
CID 38024268
N-piperidin-4-yl-3-(propan-2-ylcarbamoylamino)benzamide
CID 119387911
N-methyl-3-(3-methylbutan-2-ylcarbamoylamino)benzamide
CID 51080300

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-3-[3-[(1H-pyrrole-2-carbonylamino)carbamoyl]phenyl]urea?
The IUPAC name of 1-propan-2-yl-3-[3-[(1H-pyrrole-2-carbonylamino)carbamoyl]phenyl]urea (CID 78868165) is 1-propan-2-yl-3-[3-[(1H-pyrrole-2-carbonylamino)carbamoyl]phenyl]urea.
What is the SMILES notation for 1-propan-2-yl-3-[3-[(1H-pyrrole-2-carbonylamino)carbamoyl]phenyl]urea?
The canonical SMILES for 1-propan-2-yl-3-[3-[(1H-pyrrole-2-carbonylamino)carbamoyl]phenyl]urea is CC(C)NC(=O)Nc1cccc(C(=O)NNC(=O)c2ccc[nH]2)c1.
What is the InChIKey of 1-propan-2-yl-3-[3-[(1H-pyrrole-2-carbonylamino)carbamoyl]phenyl]urea?
The InChIKey is QQFVVPFPNGJOKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O3/c1-10(2)18-16(24)19-12-6-3-5-11(9-12)14(22)20-21-15(23)13-7-4-8-17-13/h3-10,17H,1-2H3,(H,20,22)(H,21,23)(H2,18,19,24).
What are the key properties of 1-propan-2-yl-3-[3-[(1H-pyrrole-2-carbonylamino)carbamoyl]phenyl]urea?
1-propan-2-yl-3-[3-[(1H-pyrrole-2-carbonylamino)carbamoyl]phenyl]urea has a molecular weight of 329.36 g/mol, XLogP of 1.62, 4 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-3-[3-[(1H-pyrrole-2-carbonylamino)carbamoyl]phenyl]urea is sourced from PubChem (CID 78868165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).