ethyl-[2-methyl-3-[(2-methyl-3-nitrophenyl)carbamoylamino]phenyl]carbamic acid

C18H20N4O5 — CID 57268537

IUPACethyl-[2-methyl-3-[(2-methyl-3-nitrophenyl)carbamoylamino]phenyl]carbamic acid
SMILESCCN(C(=O)O)c1cccc(NC(=O)Nc2cccc([N+](=O)[O-])c2C)c1C
InChIInChI=1S/C18H20N4O5/c1-4-21(18(24)25)15-9-5-7-13(11(15)2)19-17(23)20-14-8-6-10-16(12(14)3)22(26)27/h5-10H,4H2,1-3H3,(H,24,25)(H2,19,20,23)
InChIKeyKDFDUPBUZZPSJJ-UHFFFAOYSA-N
MW372.38 g/mol
LogP4.36
Rot. Bonds5

About ethyl-[2-methyl-3-[(2-methyl-3-nitrophenyl)carbamoylamino]phenyl]carbamic acid

ethyl-[2-methyl-3-[(2-methyl-3-nitrophenyl)carbamoylamino]phenyl]carbamic acid (PubChem CID 57268537) has the molecular formula C18H20N4O5 and a molecular weight of 372.38 g/mol. Its IUPAC name is ethyl-[2-methyl-3-[(2-methyl-3-nitrophenyl)carbamoylamino]phenyl]carbamic acid.

Molecular Properties

Compound Nameethyl-[2-methyl-3-[(2-methyl-3-nitrophenyl)carbamoylamino]phenyl]carbamic acid
PubChem CID57268537
Molecular FormulaC18H20N4O5
Molecular Weight372.38 g/mol
Exact Mass372.14
IUPAC Nameethyl-[2-methyl-3-[(2-methyl-3-nitrophenyl)carbamoylamino]phenyl]carbamic acid
SMILESCCN(C(=O)O)c1cccc(NC(=O)Nc2cccc([N+](=O)[O-])c2C)c1C
InChIInChI=1S/C18H20N4O5/c1-4-21(18(24)25)15-9-5-7-13(11(15)2)19-17(23)20-14-8-6-10-16(12(14)3)22(26)27/h5-10H,4H2,1-3H3,(H,24,25)(H2,19,20,23)
InChIKeyKDFDUPBUZZPSJJ-UHFFFAOYSA-N
XLogP4.36
TPSA124.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[ethyl-[(2-methyl-3-nitrophenyl)carbamoyl]amino]acetic acid
CID 107810958
3-[(2-methyl-3-nitrophenyl)carbamoylamino]pentanoic acid
CID 107810967
N-[(2-methyl-3-nitrophenyl)carbamoyl]formamide
CID 174454415
(2R)-3-hydroxy-2-[(2-methyl-3-nitrophenyl)carbamoylamino]propanoic acid
CID 107810953
2-methyl-3-[(2-methyl-3-nitrophenyl)carbamoylamino]propanoic acid
CID 107810997
3-hydroxy-2-[(2-methyl-3-nitrophenyl)carbamoylamino]propanoic acid
CID 107810995
(2-methyl-3-nitrophenyl)urea
CID 22416531
1-(3-ethyl-2-hydroxypentyl)-3-(2-methyl-3-nitrophenyl)urea
CID 111116780
2-anilino-N-(2-methyl-3-nitrophenyl)acetamide
CID 60646897
1-(3-hydroxybutyl)-3-(2-methyl-3-nitrophenyl)urea
CID 111336778
2-[(2-methyl-3-nitrophenyl)carbamoylamino]ethyl acetate
CID 126829883
2,2-dimethyl-N-(2-methyl-3-nitrophenyl)propanamide
CID 4927442

Frequently Asked Questions

What is the IUPAC name of ethyl-[2-methyl-3-[(2-methyl-3-nitrophenyl)carbamoylamino]phenyl]carbamic acid?
The IUPAC name of ethyl-[2-methyl-3-[(2-methyl-3-nitrophenyl)carbamoylamino]phenyl]carbamic acid (CID 57268537) is ethyl-[2-methyl-3-[(2-methyl-3-nitrophenyl)carbamoylamino]phenyl]carbamic acid.
What is the SMILES notation for ethyl-[2-methyl-3-[(2-methyl-3-nitrophenyl)carbamoylamino]phenyl]carbamic acid?
The canonical SMILES for ethyl-[2-methyl-3-[(2-methyl-3-nitrophenyl)carbamoylamino]phenyl]carbamic acid is CCN(C(=O)O)c1cccc(NC(=O)Nc2cccc([N+](=O)[O-])c2C)c1C.
What is the InChIKey of ethyl-[2-methyl-3-[(2-methyl-3-nitrophenyl)carbamoylamino]phenyl]carbamic acid?
The InChIKey is KDFDUPBUZZPSJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O5/c1-4-21(18(24)25)15-9-5-7-13(11(15)2)19-17(23)20-14-8-6-10-16(12(14)3)22(26)27/h5-10H,4H2,1-3H3,(H,24,25)(H2,19,20,23).
What are the key properties of ethyl-[2-methyl-3-[(2-methyl-3-nitrophenyl)carbamoylamino]phenyl]carbamic acid?
ethyl-[2-methyl-3-[(2-methyl-3-nitrophenyl)carbamoylamino]phenyl]carbamic acid has a molecular weight of 372.38 g/mol, XLogP of 4.36, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-[2-methyl-3-[(2-methyl-3-nitrophenyl)carbamoylamino]phenyl]carbamic acid is sourced from PubChem (CID 57268537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).