N-cyclopropyl-4-[[N'-[(4-methylphenyl)methyl]-N-phenylcarbamimidoyl]amino]butanamide

C22H28N4O — CID 111066149

IUPACN-cyclopropyl-4-[[N'-[(4-methylphenyl)methyl]-N-phenylcarbamimidoyl]amino]butanamide
SMILESCc1ccc(C/N=C(\NCCCC(=O)NC2CC2)Nc2ccccc2)cc1
InChIInChI=1S/C22H28N4O/c1-17-9-11-18(12-10-17)16-24-22(26-19-6-3-2-4-7-19)23-15-5-8-21(27)25-20-13-14-20/h2-4,6-7,9-12,20H,5,8,13-16H2,1H3,(H,25,27)(H2,23,24,26)
InChIKeyDDFLQMGRGBOIMV-UHFFFAOYSA-N
MW364.49 g/mol
LogP3.61
Rot. Bonds8

About N-cyclopropyl-4-[[N'-[(4-methylphenyl)methyl]-N-phenylcarbamimidoyl]amino]butanamide

N-cyclopropyl-4-[[N'-[(4-methylphenyl)methyl]-N-phenylcarbamimidoyl]amino]butanamide (PubChem CID 111066149) has the molecular formula C22H28N4O and a molecular weight of 364.49 g/mol. Its IUPAC name is N-cyclopropyl-4-[[N'-[(4-methylphenyl)methyl]-N-phenylcarbamimidoyl]amino]butanamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[[N'-[(4-methylphenyl)methyl]-N-phenylcarbamimidoyl]amino]butanamide
PubChem CID111066149
Molecular FormulaC22H28N4O
Molecular Weight364.49 g/mol
Exact Mass364.23
IUPAC NameN-cyclopropyl-4-[[N'-[(4-methylphenyl)methyl]-N-phenylcarbamimidoyl]amino]butanamide
SMILESCc1ccc(C/N=C(\NCCCC(=O)NC2CC2)Nc2ccccc2)cc1
InChIInChI=1S/C22H28N4O/c1-17-9-11-18(12-10-17)16-24-22(26-19-6-3-2-4-7-19)23-15-5-8-21(27)25-20-13-14-20/h2-4,6-7,9-12,20H,5,8,13-16H2,1H3,(H,25,27)(H2,23,24,26)
InChIKeyDDFLQMGRGBOIMV-UHFFFAOYSA-N
XLogP3.61
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-3-[[N'-[(4-methylphenyl)methyl]-N-phenylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111062524
3-[[N'-[(4-methylphenyl)methyl]-N-phenylcarbamimidoyl]amino]-N-propylpropanamide
CID 111077915
1-cyclohexyl-2-[(4-methylphenyl)methyl]-3-phenylguanidine
CID 3710493
N-cyclopropyl-4-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]butanamide
CID 111182878
2-[[N'-[(4-methylphenyl)methyl]-N-phenylcarbamimidoyl]amino]-N-propylacetamide
CID 111032184
N-cyclopropyl-4-[[N-ethyl-N'-[(2-methylphenyl)methyl]carbamimidoyl]amino]butanamide
CID 111359240
2-[(4-methylphenyl)methyl]-1-phenyl-3-(2-sulfamoylethyl)guanidine
CID 111046617
3-methyl-N-[3-[[N'-[(4-methylphenyl)methyl]-N-phenylcarbamimidoyl]amino]propyl]furan-2-carboxamide
CID 111439294
1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine
CID 111066409
N-cyclopropyl-4-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]butanamide;hydroiodide
CID 111135364
1-[2-(ethylsulfonylamino)ethyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine
CID 111062609
1-[(1,1-dioxothian-4-yl)methyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine
CID 109467712

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[[N'-[(4-methylphenyl)methyl]-N-phenylcarbamimidoyl]amino]butanamide?
The IUPAC name of N-cyclopropyl-4-[[N'-[(4-methylphenyl)methyl]-N-phenylcarbamimidoyl]amino]butanamide (CID 111066149) is N-cyclopropyl-4-[[N'-[(4-methylphenyl)methyl]-N-phenylcarbamimidoyl]amino]butanamide.
What is the SMILES notation for N-cyclopropyl-4-[[N'-[(4-methylphenyl)methyl]-N-phenylcarbamimidoyl]amino]butanamide?
The canonical SMILES for N-cyclopropyl-4-[[N'-[(4-methylphenyl)methyl]-N-phenylcarbamimidoyl]amino]butanamide is Cc1ccc(C/N=C(\NCCCC(=O)NC2CC2)Nc2ccccc2)cc1.
What is the InChIKey of N-cyclopropyl-4-[[N'-[(4-methylphenyl)methyl]-N-phenylcarbamimidoyl]amino]butanamide?
The InChIKey is DDFLQMGRGBOIMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O/c1-17-9-11-18(12-10-17)16-24-22(26-19-6-3-2-4-7-19)23-15-5-8-21(27)25-20-13-14-20/h2-4,6-7,9-12,20H,5,8,13-16H2,1H3,(H,25,27)(H2,23,24,26).
What are the key properties of N-cyclopropyl-4-[[N'-[(4-methylphenyl)methyl]-N-phenylcarbamimidoyl]amino]butanamide?
N-cyclopropyl-4-[[N'-[(4-methylphenyl)methyl]-N-phenylcarbamimidoyl]amino]butanamide has a molecular weight of 364.49 g/mol, XLogP of 3.61, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[[N'-[(4-methylphenyl)methyl]-N-phenylcarbamimidoyl]amino]butanamide is sourced from PubChem (CID 111066149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).