1-[4-methoxy-3-(4-methylpentoxy)phenyl]-3-[(1S)-1-(4-nitrophenyl)ethyl]urea

C22H29N3O5 — CID 71462941

IUPAC1-[4-methoxy-3-(4-methylpentoxy)phenyl]-3-[(1S)-1-(4-nitrophenyl)ethyl]urea
SMILESCOc1ccc(NC(=O)N[C@@H](C)c2ccc([N+](=O)[O-])cc2)cc1OCCCC(C)C
InChIInChI=1S/C22H29N3O5/c1-15(2)6-5-13-30-21-14-18(9-12-20(21)29-4)24-22(26)23-16(3)17-7-10-19(11-8-17)25(27)28/h7-12,14-16H,5-6,13H2,1-4H3,(H2,23,24,26)/t16-/m0/s1
InChIKeyYFNOTUXPZXYFRU-INIZCTEOSA-N
MW415.49 g/mol
LogP5.30
Rot. Bonds10

About 1-[4-methoxy-3-(4-methylpentoxy)phenyl]-3-[(1S)-1-(4-nitrophenyl)ethyl]urea

1-[4-methoxy-3-(4-methylpentoxy)phenyl]-3-[(1S)-1-(4-nitrophenyl)ethyl]urea (PubChem CID 71462941) has the molecular formula C22H29N3O5 and a molecular weight of 415.49 g/mol. Its IUPAC name is 1-[4-methoxy-3-(4-methylpentoxy)phenyl]-3-[(1S)-1-(4-nitrophenyl)ethyl]urea.

Molecular Properties

Compound Name1-[4-methoxy-3-(4-methylpentoxy)phenyl]-3-[(1S)-1-(4-nitrophenyl)ethyl]urea
PubChem CID71462941
Molecular FormulaC22H29N3O5
Molecular Weight415.49 g/mol
Exact Mass415.21
IUPAC Name1-[4-methoxy-3-(4-methylpentoxy)phenyl]-3-[(1S)-1-(4-nitrophenyl)ethyl]urea
SMILESCOc1ccc(NC(=O)N[C@@H](C)c2ccc([N+](=O)[O-])cc2)cc1OCCCC(C)C
InChIInChI=1S/C22H29N3O5/c1-15(2)6-5-13-30-21-14-18(9-12-20(21)29-4)24-22(26)23-16(3)17-7-10-19(11-8-17)25(27)28/h7-12,14-16H,5-6,13H2,1-4H3,(H2,23,24,26)/t16-/m0/s1
InChIKeyYFNOTUXPZXYFRU-INIZCTEOSA-N
XLogP5.30
TPSA102.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.49
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-methoxy-3-(4-methylpentoxy)phenyl]-3-[(1S)-1-(4-nitrophenyl)ethyl]urea?
The IUPAC name of 1-[4-methoxy-3-(4-methylpentoxy)phenyl]-3-[(1S)-1-(4-nitrophenyl)ethyl]urea (CID 71462941) is 1-[4-methoxy-3-(4-methylpentoxy)phenyl]-3-[(1S)-1-(4-nitrophenyl)ethyl]urea.
What is the SMILES notation for 1-[4-methoxy-3-(4-methylpentoxy)phenyl]-3-[(1S)-1-(4-nitrophenyl)ethyl]urea?
The canonical SMILES for 1-[4-methoxy-3-(4-methylpentoxy)phenyl]-3-[(1S)-1-(4-nitrophenyl)ethyl]urea is COc1ccc(NC(=O)N[C@@H](C)c2ccc([N+](=O)[O-])cc2)cc1OCCCC(C)C.
What is the InChIKey of 1-[4-methoxy-3-(4-methylpentoxy)phenyl]-3-[(1S)-1-(4-nitrophenyl)ethyl]urea?
The InChIKey is YFNOTUXPZXYFRU-INIZCTEOSA-N. The full InChI is InChI=1S/C22H29N3O5/c1-15(2)6-5-13-30-21-14-18(9-12-20(21)29-4)24-22(26)23-16(3)17-7-10-19(11-8-17)25(27)28/h7-12,14-16H,5-6,13H2,1-4H3,(H2,23,24,26)/t16-/m0/s1.
What are the key properties of 1-[4-methoxy-3-(4-methylpentoxy)phenyl]-3-[(1S)-1-(4-nitrophenyl)ethyl]urea?
1-[4-methoxy-3-(4-methylpentoxy)phenyl]-3-[(1S)-1-(4-nitrophenyl)ethyl]urea has a molecular weight of 415.49 g/mol, XLogP of 5.30, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methoxy-3-(4-methylpentoxy)phenyl]-3-[(1S)-1-(4-nitrophenyl)ethyl]urea is sourced from PubChem (CID 71462941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).