ethyl N-[[3-[(ethoxycarbonylamino)carbamoylamino]-4-methylphenyl]carbamoylamino]carbamate

C15H22N6O6 — CID 15610264

IUPACethyl N-[[3-[(ethoxycarbonylamino)carbamoylamino]-4-methylphenyl]carbamoylamino]carbamate
SMILESCCOC(=O)NNC(=O)Nc1ccc(C)c(NC(=O)NNC(=O)OCC)c1
InChIInChI=1S/C15H22N6O6/c1-4-26-14(24)20-18-12(22)16-10-7-6-9(3)11(8-10)17-13(23)19-21-15(25)27-5-2/h6-8H,4-5H2,1-3H3,(H,20,24)(H,21,25)(H2,16,18,22)(H2,17,19,23)
InChIKeyPNWDVNLDGKBBCD-UHFFFAOYSA-N
MW382.38 g/mol
LogP1.56
Rot. Bonds4

About ethyl N-[[3-[(ethoxycarbonylamino)carbamoylamino]-4-methylphenyl]carbamoylamino]carbamate

ethyl N-[[3-[(ethoxycarbonylamino)carbamoylamino]-4-methylphenyl]carbamoylamino]carbamate (PubChem CID 15610264) has the molecular formula C15H22N6O6 and a molecular weight of 382.38 g/mol. Its IUPAC name is ethyl N-[[3-[(ethoxycarbonylamino)carbamoylamino]-4-methylphenyl]carbamoylamino]carbamate.

Molecular Properties

Compound Nameethyl N-[[3-[(ethoxycarbonylamino)carbamoylamino]-4-methylphenyl]carbamoylamino]carbamate
PubChem CID15610264
Molecular FormulaC15H22N6O6
Molecular Weight382.38 g/mol
Exact Mass382.16
IUPAC Nameethyl N-[[3-[(ethoxycarbonylamino)carbamoylamino]-4-methylphenyl]carbamoylamino]carbamate
SMILESCCOC(=O)NNC(=O)Nc1ccc(C)c(NC(=O)NNC(=O)OCC)c1
InChIInChI=1S/C15H22N6O6/c1-4-26-14(24)20-18-12(22)16-10-7-6-9(3)11(8-10)17-13(23)19-21-15(25)27-5-2/h6-8H,4-5H2,1-3H3,(H,20,24)(H,21,25)(H2,16,18,22)(H2,17,19,23)
InChIKeyPNWDVNLDGKBBCD-UHFFFAOYSA-N
XLogP1.56
TPSA158.92 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.38
LogP ≤ 51.56
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl N-[(4-bromophenyl)carbamoylamino]carbamate
CID 2954633
ethyl N-[(4-chloro-2-methylphenyl)carbamoylamino]carbamate
CID 4307615
ethyl N-[(3-chlorophenyl)carbamoylamino]carbamate
CID 5227471
1-butyl-3-[3-(butylcarbamoylamino)-4-methylphenyl]urea
CID 4569722
ethyl N-[(2,4-difluorophenyl)carbamoylamino]carbamate
CID 51178974
ethyl N-[(2,6-dimethylphenyl)carbamoylamino]carbamate
CID 4191656
1-amino-3-[4-methyl-3-(methylcarbamoylamino)phenyl]urea
CID 123491202
ethyl N-(5-ethyl-2-methylphenyl)carbamate
CID 110604053
(2S)-N-(3-acetamido-4-methylphenyl)-2-aminobutanamide
CID 79024532
N-(5-acetamido-2-methylphenyl)-2-ethoxyacetamide
CID 61216429
N-(3-acetamido-4-methylphenyl)-2-bromobutanamide
CID 55125591
2-aminoethyl N-[3-(2-aminoethoxycarbonylamino)-4-methylphenyl]carbamate;ethane;molecular hydrogen
CID 156808117

Frequently Asked Questions

What is the IUPAC name of ethyl N-[[3-[(ethoxycarbonylamino)carbamoylamino]-4-methylphenyl]carbamoylamino]carbamate?
The IUPAC name of ethyl N-[[3-[(ethoxycarbonylamino)carbamoylamino]-4-methylphenyl]carbamoylamino]carbamate (CID 15610264) is ethyl N-[[3-[(ethoxycarbonylamino)carbamoylamino]-4-methylphenyl]carbamoylamino]carbamate.
What is the SMILES notation for ethyl N-[[3-[(ethoxycarbonylamino)carbamoylamino]-4-methylphenyl]carbamoylamino]carbamate?
The canonical SMILES for ethyl N-[[3-[(ethoxycarbonylamino)carbamoylamino]-4-methylphenyl]carbamoylamino]carbamate is CCOC(=O)NNC(=O)Nc1ccc(C)c(NC(=O)NNC(=O)OCC)c1.
What is the InChIKey of ethyl N-[[3-[(ethoxycarbonylamino)carbamoylamino]-4-methylphenyl]carbamoylamino]carbamate?
The InChIKey is PNWDVNLDGKBBCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N6O6/c1-4-26-14(24)20-18-12(22)16-10-7-6-9(3)11(8-10)17-13(23)19-21-15(25)27-5-2/h6-8H,4-5H2,1-3H3,(H,20,24)(H,21,25)(H2,16,18,22)(H2,17,19,23).
What are the key properties of ethyl N-[[3-[(ethoxycarbonylamino)carbamoylamino]-4-methylphenyl]carbamoylamino]carbamate?
ethyl N-[[3-[(ethoxycarbonylamino)carbamoylamino]-4-methylphenyl]carbamoylamino]carbamate has a molecular weight of 382.38 g/mol, XLogP of 1.56, 4 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[3-[(ethoxycarbonylamino)carbamoylamino]-4-methylphenyl]carbamoylamino]carbamate is sourced from PubChem (CID 15610264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).