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

C17H26N4O4 — CID 18621841

IUPAC2-[3-[[N'-ethyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]phenyl]ethylcarbamic acid
SMILESCC/N=C(\NC(=O)OC(C)(C)C)Nc1cccc(CCNC(=O)O)c1
InChIInChI=1S/C17H26N4O4/c1-5-18-14(21-16(24)25-17(2,3)4)20-13-8-6-7-12(11-13)9-10-19-15(22)23/h6-8,11,19H,5,9-10H2,1-4H3,(H,22,23)(H2,18,20,21,24)
InChIKeyOZYSTFDPUDCTTI-UHFFFAOYSA-N
MW350.42 g/mol
LogP2.81
Rot. Bonds5

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

2-[3-[[N'-ethyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]phenyl]ethylcarbamic acid (PubChem CID 18621841) has the molecular formula C17H26N4O4 and a molecular weight of 350.42 g/mol. Its IUPAC name is 2-[3-[[N'-ethyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]phenyl]ethylcarbamic acid.

Molecular Properties

Compound Name2-[3-[[N'-ethyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]phenyl]ethylcarbamic acid
PubChem CID18621841
Molecular FormulaC17H26N4O4
Molecular Weight350.42 g/mol
Exact Mass350.20
IUPAC Name2-[3-[[N'-ethyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]phenyl]ethylcarbamic acid
SMILESCC/N=C(\NC(=O)OC(C)(C)C)Nc1cccc(CCNC(=O)O)c1
InChIInChI=1S/C17H26N4O4/c1-5-18-14(21-16(24)25-17(2,3)4)20-13-8-6-7-12(11-13)9-10-19-15(22)23/h6-8,11,19H,5,9-10H2,1-4H3,(H,22,23)(H2,18,20,21,24)
InChIKeyOZYSTFDPUDCTTI-UHFFFAOYSA-N
XLogP2.81
TPSA112.05 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.81
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-[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
2-[3-[[N'-ethyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]phenyl]propan-2-ylcarbamic acid
CID 18621818
tert-butyl N-[N'-ethyl-N-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]phenyl]carbamimidoyl]carbamate
CID 22981354
tert-butyl N-[2-[3-[[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]methyl]anilino]-2-oxoethyl]carbamate
CID 67453314
[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamic acid
CID 143553778
tert-butyl N-[2-[3-[(4-methoxyphenyl)carbamoylamino]phenyl]ethyl]carbamate
CID 91250750
tert-butyl N-[2-[3-[(4-tert-butylphenyl)methylcarbamoylamino]phenyl]ethyl]carbamate
CID 86650505
tert-butyl N-[3-(3,3-dimethylbutyl)phenyl]carbamate
CID 139689119
tert-butyl N-[2-(3-carbamoylphenyl)ethyl]carbamate
CID 137389832
tert-butyl N-(2-phenylethyl)carbamate;ethane
CID 177159157
[3-(2-acetamidoethyl)phenyl]carbamic acid
CID 69174088

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[N'-ethyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]phenyl]ethylcarbamic acid?
The IUPAC name of 2-[3-[[N'-ethyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]phenyl]ethylcarbamic acid (CID 18621841) is 2-[3-[[N'-ethyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]phenyl]ethylcarbamic acid.
What is the SMILES notation for 2-[3-[[N'-ethyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]phenyl]ethylcarbamic acid?
The canonical SMILES for 2-[3-[[N'-ethyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]phenyl]ethylcarbamic acid is CC/N=C(\NC(=O)OC(C)(C)C)Nc1cccc(CCNC(=O)O)c1.
What is the InChIKey of 2-[3-[[N'-ethyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]phenyl]ethylcarbamic acid?
The InChIKey is OZYSTFDPUDCTTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O4/c1-5-18-14(21-16(24)25-17(2,3)4)20-13-8-6-7-12(11-13)9-10-19-15(22)23/h6-8,11,19H,5,9-10H2,1-4H3,(H,22,23)(H2,18,20,21,24).
What are the key properties of 2-[3-[[N'-ethyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]phenyl]ethylcarbamic acid?
2-[3-[[N'-ethyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]phenyl]ethylcarbamic acid has a molecular weight of 350.42 g/mol, XLogP of 2.81, 5 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]ethylcarbamic acid is sourced from PubChem (CID 18621841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).