2-methyl-N-[4-[[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]methyl]phenyl]propanamide

C22H30N4O — CID 111342883

IUPAC2-methyl-N-[4-[[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]methyl]phenyl]propanamide
SMILESC/N=C(/NCc1ccc(NC(=O)C(C)C)cc1)NCC(C)c1ccccc1
InChIInChI=1S/C22H30N4O/c1-16(2)21(27)26-20-12-10-18(11-13-20)15-25-22(23-4)24-14-17(3)19-8-6-5-7-9-19/h5-13,16-17H,14-15H2,1-4H3,(H,26,27)(H2,23,24,25)
InChIKeyZKKGUVFDVYJIJA-UHFFFAOYSA-N
MW366.51 g/mol
LogP3.75
Rot. Bonds7

About 2-methyl-N-[4-[[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]methyl]phenyl]propanamide

2-methyl-N-[4-[[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]methyl]phenyl]propanamide (PubChem CID 111342883) has the molecular formula C22H30N4O and a molecular weight of 366.51 g/mol. Its IUPAC name is 2-methyl-N-[4-[[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]methyl]phenyl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[4-[[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]methyl]phenyl]propanamide
PubChem CID111342883
Molecular FormulaC22H30N4O
Molecular Weight366.51 g/mol
Exact Mass366.24
IUPAC Name2-methyl-N-[4-[[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]methyl]phenyl]propanamide
SMILESC/N=C(/NCc1ccc(NC(=O)C(C)C)cc1)NCC(C)c1ccccc1
InChIInChI=1S/C22H30N4O/c1-16(2)21(27)26-20-12-10-18(11-13-20)15-25-22(23-4)24-14-17(3)19-8-6-5-7-9-19/h5-13,16-17H,14-15H2,1-4H3,(H,26,27)(H2,23,24,25)
InChIKeyZKKGUVFDVYJIJA-UHFFFAOYSA-N
XLogP3.75
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 53.75
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

methyl N-[4-[[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide
CID 111342240
1-benzyl-2-methyl-3-(2-phenylpropyl)guanidine
CID 110953982
1-benzyl-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide
CID 110953981
N-[4-[[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111342994
2-methyl-N-[4-[[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]methyl]phenyl]propanamide
CID 111403367
N-[4-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]-2-methylpropanamide;hydroiodide
CID 110914567
N-[4-[[[ethylamino-(2-phenylpropylamino)methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide
CID 111342708
2-methyl-N-[4-[[[N'-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]methyl]phenyl]propanamide
CID 111602493
2-methyl-N-[4-[[[N'-methyl-N-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]methyl]phenyl]propanamide;hydroiodide
CID 111855179
N-[4-[[[N'-methyl-N-[2-(4-methylphenyl)propyl]carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide
CID 111621798
2-methyl-1-(2-phenylpropyl)-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111343113
2-methyl-N-[4-[[[N'-methyl-N-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]methyl]phenyl]propanamide
CID 111898207

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[4-[[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]methyl]phenyl]propanamide?
The IUPAC name of 2-methyl-N-[4-[[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]methyl]phenyl]propanamide (CID 111342883) is 2-methyl-N-[4-[[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]methyl]phenyl]propanamide.
What is the SMILES notation for 2-methyl-N-[4-[[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]methyl]phenyl]propanamide?
The canonical SMILES for 2-methyl-N-[4-[[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]methyl]phenyl]propanamide is C/N=C(/NCc1ccc(NC(=O)C(C)C)cc1)NCC(C)c1ccccc1.
What is the InChIKey of 2-methyl-N-[4-[[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]methyl]phenyl]propanamide?
The InChIKey is ZKKGUVFDVYJIJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O/c1-16(2)21(27)26-20-12-10-18(11-13-20)15-25-22(23-4)24-14-17(3)19-8-6-5-7-9-19/h5-13,16-17H,14-15H2,1-4H3,(H,26,27)(H2,23,24,25).
What are the key properties of 2-methyl-N-[4-[[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]methyl]phenyl]propanamide?
2-methyl-N-[4-[[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]methyl]phenyl]propanamide has a molecular weight of 366.51 g/mol, XLogP of 3.75, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[4-[[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]methyl]phenyl]propanamide is sourced from PubChem (CID 111342883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).