2-[4-[[N'-ethyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]-3-methylphenyl]ethylcarbamic acid

C18H28N4O4 — CID 18622060

IUPAC2-[4-[[N'-ethyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]-3-methylphenyl]ethylcarbamic acid
SMILESCC/N=C(\NC(=O)OC(C)(C)C)Nc1ccc(CCNC(=O)O)cc1C
InChIInChI=1S/C18H28N4O4/c1-6-19-15(22-17(25)26-18(3,4)5)21-14-8-7-13(11-12(14)2)9-10-20-16(23)24/h7-8,11,20H,6,9-10H2,1-5H3,(H,23,24)(H2,19,21,22,25)
InChIKeyWWVHLRZKLUFZJN-UHFFFAOYSA-N
MW364.45 g/mol
LogP3.12
Rot. Bonds5

About 2-[4-[[N'-ethyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]-3-methylphenyl]ethylcarbamic acid

2-[4-[[N'-ethyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]-3-methylphenyl]ethylcarbamic acid (PubChem CID 18622060) has the molecular formula C18H28N4O4 and a molecular weight of 364.45 g/mol. Its IUPAC name is 2-[4-[[N'-ethyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]-3-methylphenyl]ethylcarbamic acid.

Molecular Properties

Compound Name2-[4-[[N'-ethyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]-3-methylphenyl]ethylcarbamic acid
PubChem CID18622060
Molecular FormulaC18H28N4O4
Molecular Weight364.45 g/mol
Exact Mass364.21
IUPAC Name2-[4-[[N'-ethyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]-3-methylphenyl]ethylcarbamic acid
SMILESCC/N=C(\NC(=O)OC(C)(C)C)Nc1ccc(CCNC(=O)O)cc1C
InChIInChI=1S/C18H28N4O4/c1-6-19-15(22-17(25)26-18(3,4)5)21-14-8-7-13(11-12(14)2)9-10-20-16(23)24/h7-8,11,20H,6,9-10H2,1-5H3,(H,23,24)(H2,19,21,22,25)
InChIKeyWWVHLRZKLUFZJN-UHFFFAOYSA-N
XLogP3.12
TPSA112.05 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 53.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-[[N'-ethyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]-3-methylphenyl]ethylcarbamic acid 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

2-[3-[[N'-ethyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]phenyl]ethylcarbamic acid
CID 18621841
ethyl 2-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate
CID 139721385
2-[3-[[N'-ethyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]phenyl]propan-2-ylcarbamic acid
CID 18621818
tert-butyl N-[N-[3-(aminomethyl)phenyl]-N'-ethylcarbamimidoyl]carbamate
CID 140982009
tert-butyl N-[4-(isocyanomethyl)-2-methylphenyl]carbamate
CID 22981316
tert-butyl N-[2-(4-bromo-3,5-dimethylphenyl)ethyl]carbamate
CID 86697210
tert-butyl N-[N'-ethyl-N-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]phenyl]carbamimidoyl]carbamate
CID 22981354
4-[4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]butanoic acid
CID 117108437
tert-butyl N-[2-[4-(2-hydroxyethyl)phenyl]ethyl]carbamate
CID 91185994
tert-butyl N-(2-phenylethyl)carbamate;ethane
CID 177159157
tert-butyl N-[2-[4-(hydroxymethyl)phenyl]ethyl]carbamate
CID 22337080
methyl 5-[[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]methyl]-2-(methylamino)benzoate
CID 154172525

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[N'-ethyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]-3-methylphenyl]ethylcarbamic acid?
The IUPAC name of 2-[4-[[N'-ethyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]-3-methylphenyl]ethylcarbamic acid (CID 18622060) is 2-[4-[[N'-ethyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]-3-methylphenyl]ethylcarbamic acid.
What is the SMILES notation for 2-[4-[[N'-ethyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]-3-methylphenyl]ethylcarbamic acid?
The canonical SMILES for 2-[4-[[N'-ethyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]-3-methylphenyl]ethylcarbamic acid is CC/N=C(\NC(=O)OC(C)(C)C)Nc1ccc(CCNC(=O)O)cc1C.
What is the InChIKey of 2-[4-[[N'-ethyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]-3-methylphenyl]ethylcarbamic acid?
The InChIKey is WWVHLRZKLUFZJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O4/c1-6-19-15(22-17(25)26-18(3,4)5)21-14-8-7-13(11-12(14)2)9-10-20-16(23)24/h7-8,11,20H,6,9-10H2,1-5H3,(H,23,24)(H2,19,21,22,25).
What are the key properties of 2-[4-[[N'-ethyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]-3-methylphenyl]ethylcarbamic acid?
2-[4-[[N'-ethyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]-3-methylphenyl]ethylcarbamic acid has a molecular weight of 364.45 g/mol, XLogP of 3.12, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[N'-ethyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]-3-methylphenyl]ethylcarbamic acid is sourced from PubChem (CID 18622060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).