2-[3-[[N'-ethyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]phenyl]propan-2-ylcarbamic acid

C18H28N4O4 — CID 18621818

IUPAC2-[3-[[N'-ethyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]phenyl]propan-2-ylcarbamic acid
SMILESCC/N=C(\NC(=O)OC(C)(C)C)Nc1cccc(C(C)(C)NC(=O)O)c1
InChIInChI=1S/C18H28N4O4/c1-7-19-14(21-16(25)26-17(2,3)4)20-13-10-8-9-12(11-13)18(5,6)22-15(23)24/h8-11,22H,7H2,1-6H3,(H,23,24)(H2,19,20,21,25)
InChIKeyCVRWZAGDAAIQOQ-UHFFFAOYSA-N
MW364.45 g/mol
LogP3.50
Rot. Bonds4

About 2-[3-[[N'-ethyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]phenyl]propan-2-ylcarbamic acid

2-[3-[[N'-ethyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]phenyl]propan-2-ylcarbamic acid (PubChem CID 18621818) has the molecular formula C18H28N4O4 and a molecular weight of 364.45 g/mol. Its IUPAC name is 2-[3-[[N'-ethyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]phenyl]propan-2-ylcarbamic acid.

Molecular Properties

Compound Name2-[3-[[N'-ethyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]phenyl]propan-2-ylcarbamic acid
PubChem CID18621818
Molecular FormulaC18H28N4O4
Molecular Weight364.45 g/mol
Exact Mass364.21
IUPAC Name2-[3-[[N'-ethyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]phenyl]propan-2-ylcarbamic acid
SMILESCC/N=C(\NC(=O)OC(C)(C)C)Nc1cccc(C(C)(C)NC(=O)O)c1
InChIInChI=1S/C18H28N4O4/c1-7-19-14(21-16(25)26-17(2,3)4)20-13-10-8-9-12(11-13)18(5,6)22-15(23)24/h8-11,22H,7H2,1-6H3,(H,23,24)(H2,19,20,21,25)
InChIKeyCVRWZAGDAAIQOQ-UHFFFAOYSA-N
XLogP3.50
TPSA112.05 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 53.50
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'}

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Related Compounds

tert-butyl N-[N'-ethyl-N-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]phenyl]carbamimidoyl]carbamate
CID 22981354
2-[3-[[N'-ethyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]phenyl]ethylcarbamic acid
CID 18621841
tert-butyl N-[N-[3-(aminomethyl)phenyl]-N'-ethylcarbamimidoyl]carbamate
CID 140982009
2-[4-[[N'-ethyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]-3-methylphenyl]ethylcarbamic acid
CID 18622060
tert-butyl N-[2-[3-[[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]methyl]anilino]-2-oxoethyl]carbamate
CID 67453314
tert-butyl N-[[3-[[N'-ethyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]-2-methoxyphenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 22981272
tert-butyl N-[3-(2,2-dimethylpropylamino)phenyl]carbamate
CID 107239782
[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamic acid
CID 143553778
2-(3-bromophenyl)propan-2-ylcarbamic acid
CID 68549708
2-phenylpropan-2-ylcarbamic acid
CID 23445609
tert-butyl N-[3-[[[amino-(3-methylanilino)methylidene]amino]methyl]pentan-3-yl]carbamate
CID 111757923
tert-butyl N-(3-ethoxyphenyl)carbamate
CID 17098158

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[N'-ethyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]phenyl]propan-2-ylcarbamic acid?
The IUPAC name of 2-[3-[[N'-ethyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]phenyl]propan-2-ylcarbamic acid (CID 18621818) is 2-[3-[[N'-ethyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]phenyl]propan-2-ylcarbamic acid.
What is the SMILES notation for 2-[3-[[N'-ethyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]phenyl]propan-2-ylcarbamic acid?
The canonical SMILES for 2-[3-[[N'-ethyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]phenyl]propan-2-ylcarbamic acid is CC/N=C(\NC(=O)OC(C)(C)C)Nc1cccc(C(C)(C)NC(=O)O)c1.
What is the InChIKey of 2-[3-[[N'-ethyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]phenyl]propan-2-ylcarbamic acid?
The InChIKey is CVRWZAGDAAIQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O4/c1-7-19-14(21-16(25)26-17(2,3)4)20-13-10-8-9-12(11-13)18(5,6)22-15(23)24/h8-11,22H,7H2,1-6H3,(H,23,24)(H2,19,20,21,25).
What are the key properties of 2-[3-[[N'-ethyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]phenyl]propan-2-ylcarbamic acid?
2-[3-[[N'-ethyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]phenyl]propan-2-ylcarbamic acid has a molecular weight of 364.45 g/mol, XLogP of 3.50, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[N'-ethyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]phenyl]propan-2-ylcarbamic acid is sourced from PubChem (CID 18621818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).