ethyl N-[1-[[N-[2-[3-(dimethylcarbamoyl)phenyl]ethyl]-N'-methylcarbamimidoyl]amino]-4-methylpentan-2-yl]carbamate

C22H37N5O3 — CID 111670384

IUPACethyl N-[1-[[N-[2-[3-(dimethylcarbamoyl)phenyl]ethyl]-N'-methylcarbamimidoyl]amino]-4-methylpentan-2-yl]carbamate
SMILESCCOC(=O)NC(CN/C(=N\C)NCCc1cccc(C(=O)N(C)C)c1)CC(C)C
InChIInChI=1S/C22H37N5O3/c1-7-30-22(29)26-19(13-16(2)3)15-25-21(23-4)24-12-11-17-9-8-10-18(14-17)20(28)27(5)6/h8-10,14,16,19H,7,11-13,15H2,1-6H3,(H,26,29)(H2,23,24,25)
InChIKeyQZZCFVGFBUBSTO-UHFFFAOYSA-N
MW419.57 g/mol
LogP2.26
Rot. Bonds10

About ethyl N-[1-[[N-[2-[3-(dimethylcarbamoyl)phenyl]ethyl]-N'-methylcarbamimidoyl]amino]-4-methylpentan-2-yl]carbamate

ethyl N-[1-[[N-[2-[3-(dimethylcarbamoyl)phenyl]ethyl]-N'-methylcarbamimidoyl]amino]-4-methylpentan-2-yl]carbamate (PubChem CID 111670384) has the molecular formula C22H37N5O3 and a molecular weight of 419.57 g/mol. Its IUPAC name is ethyl N-[1-[[N-[2-[3-(dimethylcarbamoyl)phenyl]ethyl]-N'-methylcarbamimidoyl]amino]-4-methylpentan-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[1-[[N-[2-[3-(dimethylcarbamoyl)phenyl]ethyl]-N'-methylcarbamimidoyl]amino]-4-methylpentan-2-yl]carbamate
PubChem CID111670384
Molecular FormulaC22H37N5O3
Molecular Weight419.57 g/mol
Exact Mass419.29
IUPAC Nameethyl N-[1-[[N-[2-[3-(dimethylcarbamoyl)phenyl]ethyl]-N'-methylcarbamimidoyl]amino]-4-methylpentan-2-yl]carbamate
SMILESCCOC(=O)NC(CN/C(=N\C)NCCc1cccc(C(=O)N(C)C)c1)CC(C)C
InChIInChI=1S/C22H37N5O3/c1-7-30-22(29)26-19(13-16(2)3)15-25-21(23-4)24-12-11-17-9-8-10-18(14-17)20(28)27(5)6/h8-10,14,16,19H,7,11-13,15H2,1-6H3,(H,26,29)(H2,23,24,25)
InChIKeyQZZCFVGFBUBSTO-UHFFFAOYSA-N
XLogP2.26
TPSA95.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl N-[1-[[N-[2-[3-(dimethylcarbamoyl)phenyl]ethyl]-N'-methylcarbamimidoyl]amino]-4-methylpentan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-[[N-[2-[3-(dimethylcarbamoyl)phenyl]ethyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate
CID 111668666
N,N-dimethyl-3-[2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111669109
N,N-dimethyl-3-[2-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]ethyl]benzamide
CID 111771916
N,N-dimethyl-3-[2-[[N'-methyl-N-(4-methylpentyl)carbamimidoyl]amino]ethyl]benzamide
CID 111668026
3-[2-[[N-(2-ethoxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111667924
ethyl N-[1-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-4-methylpentan-2-yl]carbamate
CID 111250461
N,N-dimethyl-3-[2-[[N'-methyl-N-(4-methylpentyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111668025
ethyl N-[4-methyl-1-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]pentan-2-yl]carbamate;hydroiodide
CID 111192989
3-[2-[[N-[2-(2-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111668640
N,N-dimethyl-3-[2-[[N'-methyl-N-(6-methylheptan-2-yl)carbamimidoyl]amino]ethyl]benzamide
CID 111772768
3-[2-[[N-[3-(butan-2-ylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111669349
N,N-dimethyl-3-[2-[[N'-methyl-N-[4-[methyl(propan-2-yl)amino]butyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111668691

Frequently Asked Questions

What is the IUPAC name of ethyl N-[1-[[N-[2-[3-(dimethylcarbamoyl)phenyl]ethyl]-N'-methylcarbamimidoyl]amino]-4-methylpentan-2-yl]carbamate?
The IUPAC name of ethyl N-[1-[[N-[2-[3-(dimethylcarbamoyl)phenyl]ethyl]-N'-methylcarbamimidoyl]amino]-4-methylpentan-2-yl]carbamate (CID 111670384) is ethyl N-[1-[[N-[2-[3-(dimethylcarbamoyl)phenyl]ethyl]-N'-methylcarbamimidoyl]amino]-4-methylpentan-2-yl]carbamate.
What is the SMILES notation for ethyl N-[1-[[N-[2-[3-(dimethylcarbamoyl)phenyl]ethyl]-N'-methylcarbamimidoyl]amino]-4-methylpentan-2-yl]carbamate?
The canonical SMILES for ethyl N-[1-[[N-[2-[3-(dimethylcarbamoyl)phenyl]ethyl]-N'-methylcarbamimidoyl]amino]-4-methylpentan-2-yl]carbamate is CCOC(=O)NC(CN/C(=N\C)NCCc1cccc(C(=O)N(C)C)c1)CC(C)C.
What is the InChIKey of ethyl N-[1-[[N-[2-[3-(dimethylcarbamoyl)phenyl]ethyl]-N'-methylcarbamimidoyl]amino]-4-methylpentan-2-yl]carbamate?
The InChIKey is QZZCFVGFBUBSTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5O3/c1-7-30-22(29)26-19(13-16(2)3)15-25-21(23-4)24-12-11-17-9-8-10-18(14-17)20(28)27(5)6/h8-10,14,16,19H,7,11-13,15H2,1-6H3,(H,26,29)(H2,23,24,25).
What are the key properties of ethyl N-[1-[[N-[2-[3-(dimethylcarbamoyl)phenyl]ethyl]-N'-methylcarbamimidoyl]amino]-4-methylpentan-2-yl]carbamate?
ethyl N-[1-[[N-[2-[3-(dimethylcarbamoyl)phenyl]ethyl]-N'-methylcarbamimidoyl]amino]-4-methylpentan-2-yl]carbamate has a molecular weight of 419.57 g/mol, XLogP of 2.26, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[1-[[N-[2-[3-(dimethylcarbamoyl)phenyl]ethyl]-N'-methylcarbamimidoyl]amino]-4-methylpentan-2-yl]carbamate is sourced from PubChem (CID 111670384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).