3-[[N'-[(4-methylphenyl)methyl]-N-phenylcarbamimidoyl]amino]-N-propylpropanamide

C21H28N4O — CID 111077915

IUPAC3-[[N'-[(4-methylphenyl)methyl]-N-phenylcarbamimidoyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)CCN/C(=N\Cc1ccc(C)cc1)Nc1ccccc1
InChIInChI=1S/C21H28N4O/c1-3-14-22-20(26)13-15-23-21(25-19-7-5-4-6-8-19)24-16-18-11-9-17(2)10-12-18/h4-12H,3,13-16H2,1-2H3,(H,22,26)(H2,23,24,25)
InChIKeyVXWMTPBEOSZXHJ-UHFFFAOYSA-N
MW352.48 g/mol
LogP3.47
Rot. Bonds8

About 3-[[N'-[(4-methylphenyl)methyl]-N-phenylcarbamimidoyl]amino]-N-propylpropanamide

3-[[N'-[(4-methylphenyl)methyl]-N-phenylcarbamimidoyl]amino]-N-propylpropanamide (PubChem CID 111077915) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is 3-[[N'-[(4-methylphenyl)methyl]-N-phenylcarbamimidoyl]amino]-N-propylpropanamide.

Molecular Properties

Compound Name3-[[N'-[(4-methylphenyl)methyl]-N-phenylcarbamimidoyl]amino]-N-propylpropanamide
PubChem CID111077915
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC Name3-[[N'-[(4-methylphenyl)methyl]-N-phenylcarbamimidoyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)CCN/C(=N\Cc1ccc(C)cc1)Nc1ccccc1
InChIInChI=1S/C21H28N4O/c1-3-14-22-20(26)13-15-23-21(25-19-7-5-4-6-8-19)24-16-18-11-9-17(2)10-12-18/h4-12H,3,13-16H2,1-2H3,(H,22,26)(H2,23,24,25)
InChIKeyVXWMTPBEOSZXHJ-UHFFFAOYSA-N
XLogP3.47
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

2-[[N'-[(4-methylphenyl)methyl]-N-phenylcarbamimidoyl]amino]-N-propylacetamide
CID 111032184
3-[(N'-benzyl-N-ethylcarbamimidoyl)amino]-N-propylpropanamide;hydroiodide
CID 110955045
N-cyclopropyl-4-[[N'-[(4-methylphenyl)methyl]-N-phenylcarbamimidoyl]amino]butanamide
CID 111066149
1-[2-(ethylsulfonylamino)ethyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine
CID 111062609
1-[2-(ethylsulfonylamino)ethyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine;hydroiodide
CID 111062608
2-[(4-methylphenyl)methyl]-1-phenyl-3-(2-sulfamoylethyl)guanidine
CID 111046617
N-(1,1-dioxothiolan-3-yl)-3-[[N'-[(4-methylphenyl)methyl]-N-phenylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111062524
1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine
CID 111066409
1-amino-2-[(4-methylphenyl)methyl]-3-phenylguanidine
CID 116512555
3-methyl-N-[3-[[N'-[(4-methylphenyl)methyl]-N-phenylcarbamimidoyl]amino]propyl]furan-2-carboxamide
CID 111439294
3-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N-propylpropanamide
CID 111181865
2-[(4-methylphenyl)methyl]-1-[2-(2-methylsulfonylethoxy)ethyl]-3-phenylguanidine;hydroiodide
CID 111465101

Frequently Asked Questions

What is the IUPAC name of 3-[[N'-[(4-methylphenyl)methyl]-N-phenylcarbamimidoyl]amino]-N-propylpropanamide?
The IUPAC name of 3-[[N'-[(4-methylphenyl)methyl]-N-phenylcarbamimidoyl]amino]-N-propylpropanamide (CID 111077915) is 3-[[N'-[(4-methylphenyl)methyl]-N-phenylcarbamimidoyl]amino]-N-propylpropanamide.
What is the SMILES notation for 3-[[N'-[(4-methylphenyl)methyl]-N-phenylcarbamimidoyl]amino]-N-propylpropanamide?
The canonical SMILES for 3-[[N'-[(4-methylphenyl)methyl]-N-phenylcarbamimidoyl]amino]-N-propylpropanamide is CCCNC(=O)CCN/C(=N\Cc1ccc(C)cc1)Nc1ccccc1.
What is the InChIKey of 3-[[N'-[(4-methylphenyl)methyl]-N-phenylcarbamimidoyl]amino]-N-propylpropanamide?
The InChIKey is VXWMTPBEOSZXHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O/c1-3-14-22-20(26)13-15-23-21(25-19-7-5-4-6-8-19)24-16-18-11-9-17(2)10-12-18/h4-12H,3,13-16H2,1-2H3,(H,22,26)(H2,23,24,25).
What are the key properties of 3-[[N'-[(4-methylphenyl)methyl]-N-phenylcarbamimidoyl]amino]-N-propylpropanamide?
3-[[N'-[(4-methylphenyl)methyl]-N-phenylcarbamimidoyl]amino]-N-propylpropanamide has a molecular weight of 352.48 g/mol, XLogP of 3.47, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N'-[(4-methylphenyl)methyl]-N-phenylcarbamimidoyl]amino]-N-propylpropanamide is sourced from PubChem (CID 111077915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).