3-methoxy-N-[2-[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]ethyl]benzamide

C21H28N4O2 — CID 111342317

IUPAC3-methoxy-N-[2-[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]ethyl]benzamide
SMILESC/N=C(/NCCNC(=O)c1cccc(OC)c1)NCC(C)c1ccccc1
InChIInChI=1S/C21H28N4O2/c1-16(17-8-5-4-6-9-17)15-25-21(22-2)24-13-12-23-20(26)18-10-7-11-19(14-18)27-3/h4-11,14,16H,12-13,15H2,1-3H3,(H,23,26)(H2,22,24,25)
InChIKeyBMFCYXHSZMLLKF-UHFFFAOYSA-N
MW368.48 g/mol
LogP2.39
Rot. Bonds8

About 3-methoxy-N-[2-[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]ethyl]benzamide

3-methoxy-N-[2-[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]ethyl]benzamide (PubChem CID 111342317) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 3-methoxy-N-[2-[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]ethyl]benzamide.

Molecular Properties

Compound Name3-methoxy-N-[2-[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]ethyl]benzamide
PubChem CID111342317
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name3-methoxy-N-[2-[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]ethyl]benzamide
SMILESC/N=C(/NCCNC(=O)c1cccc(OC)c1)NCC(C)c1ccccc1
InChIInChI=1S/C21H28N4O2/c1-16(17-8-5-4-6-9-17)15-25-21(22-2)24-13-12-23-20(26)18-10-7-11-19(14-18)27-3/h4-11,14,16H,12-13,15H2,1-3H3,(H,23,26)(H2,22,24,25)
InChIKeyBMFCYXHSZMLLKF-UHFFFAOYSA-N
XLogP2.39
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

3-methoxy-N-[2-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111005192
3-methoxy-N-[2-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 110974306
3-fluoro-4-methyl-N-[2-[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111343396
3,5-dimethoxy-N-(2-phenylpropyl)benzamide
CID 42890141
N-[2-[[N-(3-ethoxy-4-methylpentyl)-N'-methylcarbamimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide
CID 111716961
3-methoxy-N-[2-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]ethyl]benzamide
CID 111193916
N-[2-[(3-amino-2-methyl-3-phenylpropanoyl)amino]ethyl]-3-methoxybenzamide;hydrochloride
CID 119703511
3-methoxy-N-[2-[(3-methyl-2-phenylpentanoyl)amino]ethyl]benzamide
CID 78846238
3-methoxy-N-[2-[(4-phenylbenzoyl)amino]ethyl]benzamide
CID 40718395
N-[2-[[N'-methyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]ethyl]benzamide
CID 111685664
2-chloro-N-[2-[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]ethyl]benzamide
CID 111342219
N-[2-[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methoxybenzamide
CID 111864678

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[2-[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]ethyl]benzamide?
The IUPAC name of 3-methoxy-N-[2-[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]ethyl]benzamide (CID 111342317) is 3-methoxy-N-[2-[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]ethyl]benzamide.
What is the SMILES notation for 3-methoxy-N-[2-[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]ethyl]benzamide?
The canonical SMILES for 3-methoxy-N-[2-[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]ethyl]benzamide is C/N=C(/NCCNC(=O)c1cccc(OC)c1)NCC(C)c1ccccc1.
What is the InChIKey of 3-methoxy-N-[2-[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]ethyl]benzamide?
The InChIKey is BMFCYXHSZMLLKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-16(17-8-5-4-6-9-17)15-25-21(22-2)24-13-12-23-20(26)18-10-7-11-19(14-18)27-3/h4-11,14,16H,12-13,15H2,1-3H3,(H,23,26)(H2,22,24,25).
What are the key properties of 3-methoxy-N-[2-[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]ethyl]benzamide?
3-methoxy-N-[2-[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]ethyl]benzamide has a molecular weight of 368.48 g/mol, XLogP of 2.39, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[2-[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]ethyl]benzamide is sourced from PubChem (CID 111342317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).