N-benzyl-3-[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propanamide

C21H28N4O2 — CID 111281123

IUPACN-benzyl-3-[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propanamide
SMILESC/N=C(\NCCC(=O)NCc1ccccc1)N(C)Cc1ccccc1OC
InChIInChI=1S/C21H28N4O2/c1-22-21(25(2)16-18-11-7-8-12-19(18)27-3)23-14-13-20(26)24-15-17-9-5-4-6-10-17/h4-12H,13-16H2,1-3H3,(H,22,23)(H,24,26)
InChIKeyHVMVSCXXWYLSBV-UHFFFAOYSA-N
MW368.48 g/mol
LogP2.41
Rot. Bonds8

About N-benzyl-3-[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propanamide

N-benzyl-3-[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propanamide (PubChem CID 111281123) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is N-benzyl-3-[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propanamide.

Molecular Properties

Compound NameN-benzyl-3-[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propanamide
PubChem CID111281123
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC NameN-benzyl-3-[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propanamide
SMILESC/N=C(\NCCC(=O)NCc1ccccc1)N(C)Cc1ccccc1OC
InChIInChI=1S/C21H28N4O2/c1-22-21(25(2)16-18-11-7-8-12-19(18)27-3)23-14-13-20(26)24-15-17-9-5-4-6-10-17/h4-12H,13-16H2,1-3H3,(H,22,23)(H,24,26)
InChIKeyHVMVSCXXWYLSBV-UHFFFAOYSA-N
XLogP2.41
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.41
H-Bond Donors ≤ 52
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

N-benzyl-3-[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-methylpropanamide
CID 111282119
methyl 3-[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propanoate;hydroiodide
CID 111281650
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111281475
N-benzyl-3-[[N-[(4-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111292802
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111281474
methyl 4-[2-[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]benzoate
CID 111281989
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-(2-methylsulfanylethyl)guanidine
CID 111282719
3-[[4-(ethoxymethyl)phenyl]methyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111282613
4-methoxy-N-[2-[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]benzamide
CID 111282013
3-[[4-(ethoxymethyl)phenyl]methyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111282612
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-pentylguanidine;hydroiodide
CID 111281404
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 111281134

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propanamide?
The IUPAC name of N-benzyl-3-[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propanamide (CID 111281123) is N-benzyl-3-[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propanamide.
What is the SMILES notation for N-benzyl-3-[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propanamide?
The canonical SMILES for N-benzyl-3-[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propanamide is C/N=C(\NCCC(=O)NCc1ccccc1)N(C)Cc1ccccc1OC.
What is the InChIKey of N-benzyl-3-[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propanamide?
The InChIKey is HVMVSCXXWYLSBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-22-21(25(2)16-18-11-7-8-12-19(18)27-3)23-14-13-20(26)24-15-17-9-5-4-6-10-17/h4-12H,13-16H2,1-3H3,(H,22,23)(H,24,26).
What are the key properties of N-benzyl-3-[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propanamide?
N-benzyl-3-[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propanamide has a molecular weight of 368.48 g/mol, XLogP of 2.41, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propanamide is sourced from PubChem (CID 111281123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).