1-[[3-methoxy-4-(3-methylbutoxy)benzoyl]amino]-3-(3-nitrophenyl)urea

C20H24N4O6 — CID 46513793

IUPAC1-[[3-methoxy-4-(3-methylbutoxy)benzoyl]amino]-3-(3-nitrophenyl)urea
SMILESCOc1cc(C(=O)NNC(=O)Nc2cccc([N+](=O)[O-])c2)ccc1OCCC(C)C
InChIInChI=1S/C20H24N4O6/c1-13(2)9-10-30-17-8-7-14(11-18(17)29-3)19(25)22-23-20(26)21-15-5-4-6-16(12-15)24(27)28/h4-8,11-13H,9-10H2,1-3H3,(H,22,25)(H2,21,23,26)
InChIKeyZNHQFZMUMWBHMV-UHFFFAOYSA-N
MW416.43 g/mol
LogP3.49
Rot. Bonds8

About 1-[[3-methoxy-4-(3-methylbutoxy)benzoyl]amino]-3-(3-nitrophenyl)urea

1-[[3-methoxy-4-(3-methylbutoxy)benzoyl]amino]-3-(3-nitrophenyl)urea (PubChem CID 46513793) has the molecular formula C20H24N4O6 and a molecular weight of 416.43 g/mol. Its IUPAC name is 1-[[3-methoxy-4-(3-methylbutoxy)benzoyl]amino]-3-(3-nitrophenyl)urea.

Molecular Properties

Compound Name1-[[3-methoxy-4-(3-methylbutoxy)benzoyl]amino]-3-(3-nitrophenyl)urea
PubChem CID46513793
Molecular FormulaC20H24N4O6
Molecular Weight416.43 g/mol
Exact Mass416.17
IUPAC Name1-[[3-methoxy-4-(3-methylbutoxy)benzoyl]amino]-3-(3-nitrophenyl)urea
SMILESCOc1cc(C(=O)NNC(=O)Nc2cccc([N+](=O)[O-])c2)ccc1OCCC(C)C
InChIInChI=1S/C20H24N4O6/c1-13(2)9-10-30-17-8-7-14(11-18(17)29-3)19(25)22-23-20(26)21-15-5-4-6-16(12-15)24(27)28/h4-8,11-13H,9-10H2,1-3H3,(H,22,25)(H2,21,23,26)
InChIKeyZNHQFZMUMWBHMV-UHFFFAOYSA-N
XLogP3.49
TPSA131.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

3-methoxy-N'-[2-(methylamino)-5-nitrobenzoyl]-4-(3-methylbutoxy)benzohydrazide
CID 24531838
4-(2-methoxyethylamino)-N'-[3-methoxy-4-(3-methylbutoxy)benzoyl]-3-nitrobenzohydrazide
CID 24515194
3-methoxy-N'-(2-methoxybenzoyl)-4-(3-methylbutoxy)benzohydrazide
CID 25486360
2-[3-[[3-methoxy-4-(3-methylbutoxy)benzoyl]amino]phenyl]acetic acid
CID 119351564
N-(4-hydroxyphenyl)-3-methoxy-4-(3-methylbutoxy)benzamide
CID 51186820
3-methoxy-4-(3-methylbutoxy)-N'-(2-nitrophenyl)sulfonylbenzohydrazide
CID 26952120
3-bromo-4-methoxy-N'-(3-nitrobenzoyl)benzohydrazide
CID 4654337
3-bromo-4-(2-methylpropoxy)-N-[(3-nitrophenyl)carbamothioyl]benzamide
CID 17352165
N-(3,4-dimethoxyphenyl)-3-nitrobenzamide
CID 822743
N'-[3-methoxy-4-(3-methylbutoxy)benzoyl]-2H-benzotriazole-5-carbohydrazide
CID 24535877
2-[1-(3-methoxy-4-propoxyphenyl)ethylamino]-N-(3-nitrophenyl)propanamide
CID 55914990
3-bromo-N-(3-methoxyphenyl)-4-(3-methylbutoxy)benzamide
CID 17339373

Frequently Asked Questions

What is the IUPAC name of 1-[[3-methoxy-4-(3-methylbutoxy)benzoyl]amino]-3-(3-nitrophenyl)urea?
The IUPAC name of 1-[[3-methoxy-4-(3-methylbutoxy)benzoyl]amino]-3-(3-nitrophenyl)urea (CID 46513793) is 1-[[3-methoxy-4-(3-methylbutoxy)benzoyl]amino]-3-(3-nitrophenyl)urea.
What is the SMILES notation for 1-[[3-methoxy-4-(3-methylbutoxy)benzoyl]amino]-3-(3-nitrophenyl)urea?
The canonical SMILES for 1-[[3-methoxy-4-(3-methylbutoxy)benzoyl]amino]-3-(3-nitrophenyl)urea is COc1cc(C(=O)NNC(=O)Nc2cccc([N+](=O)[O-])c2)ccc1OCCC(C)C.
What is the InChIKey of 1-[[3-methoxy-4-(3-methylbutoxy)benzoyl]amino]-3-(3-nitrophenyl)urea?
The InChIKey is ZNHQFZMUMWBHMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O6/c1-13(2)9-10-30-17-8-7-14(11-18(17)29-3)19(25)22-23-20(26)21-15-5-4-6-16(12-15)24(27)28/h4-8,11-13H,9-10H2,1-3H3,(H,22,25)(H2,21,23,26).
What are the key properties of 1-[[3-methoxy-4-(3-methylbutoxy)benzoyl]amino]-3-(3-nitrophenyl)urea?
1-[[3-methoxy-4-(3-methylbutoxy)benzoyl]amino]-3-(3-nitrophenyl)urea has a molecular weight of 416.43 g/mol, XLogP of 3.49, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-methoxy-4-(3-methylbutoxy)benzoyl]amino]-3-(3-nitrophenyl)urea is sourced from PubChem (CID 46513793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).