1-[4-[[[N-methyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea

C23H32N6O — CID 110961673

IUPAC1-[4-[[[N-methyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea
SMILESC/N=C(\NCc1ccc(NC(=O)NC(C)C)cc1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C23H32N6O/c1-18(2)26-23(30)27-20-11-9-19(10-12-20)17-25-22(24-3)29-15-13-28(14-16-29)21-7-5-4-6-8-21/h4-12,18H,13-17H2,1-3H3,(H,24,25)(H2,26,27,30)
InChIKeyKPBUCPXAZPOEKA-UHFFFAOYSA-N
MW408.55 g/mol
LogP3.11
Rot. Bonds5

About 1-[4-[[[N-methyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea

1-[4-[[[N-methyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea (PubChem CID 110961673) has the molecular formula C23H32N6O and a molecular weight of 408.55 g/mol. Its IUPAC name is 1-[4-[[[N-methyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[4-[[[N-methyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea
PubChem CID110961673
Molecular FormulaC23H32N6O
Molecular Weight408.55 g/mol
Exact Mass408.26
IUPAC Name1-[4-[[[N-methyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea
SMILESC/N=C(\NCc1ccc(NC(=O)NC(C)C)cc1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C23H32N6O/c1-18(2)26-23(30)27-20-11-9-19(10-12-20)17-25-22(24-3)29-15-13-28(14-16-29)21-7-5-4-6-8-21/h4-12,18H,13-17H2,1-3H3,(H,24,25)(H2,26,27,30)
InChIKeyKPBUCPXAZPOEKA-UHFFFAOYSA-N
XLogP3.11
TPSA72.00 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[4-[[[C-(2-azaspiro[4.4]nonan-2-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea
CID 111733027
1-[4-[[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 109444190
ethyl 1-[N'-methyl-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111156247
N-[(4-methoxyphenyl)methyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide
CID 110961407
N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110961646
N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110961650
1-[4-[(benzylcarbamothioylamino)methyl]phenyl]-3-propan-2-ylurea
CID 43077296
1-benzyl-2-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine
CID 110953222
1-[4-[[[N-methyl-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 111741822
N'-methyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-4-phenylpiperazine-1-carboximidamide
CID 110961657
N'-methyl-N-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-4-phenylpiperazine-1-carboximidamide
CID 110960927
N'-methyl-N-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110960926

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[[N-methyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea?
The IUPAC name of 1-[4-[[[N-methyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea (CID 110961673) is 1-[4-[[[N-methyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[4-[[[N-methyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[4-[[[N-methyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea is C/N=C(\NCc1ccc(NC(=O)NC(C)C)cc1)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 1-[4-[[[N-methyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea?
The InChIKey is KPBUCPXAZPOEKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O/c1-18(2)26-23(30)27-20-11-9-19(10-12-20)17-25-22(24-3)29-15-13-28(14-16-29)21-7-5-4-6-8-21/h4-12,18H,13-17H2,1-3H3,(H,24,25)(H2,26,27,30).
What are the key properties of 1-[4-[[[N-methyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea?
1-[4-[[[N-methyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea has a molecular weight of 408.55 g/mol, XLogP of 3.11, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[[N-methyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea is sourced from PubChem (CID 110961673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).