1-[4-[1-[2-(ethylideneamino)-6-fluoro-4-(4-methylpentoxy)phenyl]ethenylamino]phenyl]-3-[2-[methyl(4-oxobutyl)amino]ethyl]urea

C30H42FN5O3 — CID 168927083

IUPAC1-[4-[1-[2-(ethylideneamino)-6-fluoro-4-(4-methylpentoxy)phenyl]ethenylamino]phenyl]-3-[2-[methyl(4-oxobutyl)amino]ethyl]urea
SMILESC=C(Nc1ccc(NC(=O)NCCN(C)CCCC=O)cc1)c1c(F)cc(OCCCC(C)C)cc1/N=C/C
InChIInChI=1S/C30H42FN5O3/c1-6-32-28-21-26(39-19-9-10-22(2)3)20-27(31)29(28)23(4)34-24-11-13-25(14-12-24)35-30(38)33-15-17-36(5)16-7-8-18-37/h6,11-14,18,20-22,34H,4,7-10,15-17,19H2,1-3,5H3,(H2,33,35,38)/b32-6+
InChIKeyQVHYGVKGRIVEBI-LNMUSBCZSA-N
MW539.70 g/mol
LogP6.48
Rot. Bonds17

About 1-[4-[1-[2-(ethylideneamino)-6-fluoro-4-(4-methylpentoxy)phenyl]ethenylamino]phenyl]-3-[2-[methyl(4-oxobutyl)amino]ethyl]urea

1-[4-[1-[2-(ethylideneamino)-6-fluoro-4-(4-methylpentoxy)phenyl]ethenylamino]phenyl]-3-[2-[methyl(4-oxobutyl)amino]ethyl]urea (PubChem CID 168927083) has the molecular formula C30H42FN5O3 and a molecular weight of 539.70 g/mol. Its IUPAC name is 1-[4-[1-[2-(ethylideneamino)-6-fluoro-4-(4-methylpentoxy)phenyl]ethenylamino]phenyl]-3-[2-[methyl(4-oxobutyl)amino]ethyl]urea.

Molecular Properties

Compound Name1-[4-[1-[2-(ethylideneamino)-6-fluoro-4-(4-methylpentoxy)phenyl]ethenylamino]phenyl]-3-[2-[methyl(4-oxobutyl)amino]ethyl]urea
PubChem CID168927083
Molecular FormulaC30H42FN5O3
Molecular Weight539.70 g/mol
Exact Mass539.33
IUPAC Name1-[4-[1-[2-(ethylideneamino)-6-fluoro-4-(4-methylpentoxy)phenyl]ethenylamino]phenyl]-3-[2-[methyl(4-oxobutyl)amino]ethyl]urea
SMILESC=C(Nc1ccc(NC(=O)NCCN(C)CCCC=O)cc1)c1c(F)cc(OCCCC(C)C)cc1/N=C/C
InChIInChI=1S/C30H42FN5O3/c1-6-32-28-21-26(39-19-9-10-22(2)3)20-27(31)29(28)23(4)34-24-11-13-25(14-12-24)35-30(38)33-15-17-36(5)16-7-8-18-37/h6,11-14,18,20-22,34H,4,7-10,15-17,19H2,1-3,5H3,(H2,33,35,38)/b32-6+
InChIKeyQVHYGVKGRIVEBI-LNMUSBCZSA-N
XLogP6.48
TPSA95.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.70
LogP ≤ 56.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[2-(ethylideneamino)-6-fluoro-4-(4-methylpentoxy)phenyl]ethenylamino]phenyl]-3-[2-[methyl(4-oxobutyl)amino]ethyl]urea?
The IUPAC name of 1-[4-[1-[2-(ethylideneamino)-6-fluoro-4-(4-methylpentoxy)phenyl]ethenylamino]phenyl]-3-[2-[methyl(4-oxobutyl)amino]ethyl]urea (CID 168927083) is 1-[4-[1-[2-(ethylideneamino)-6-fluoro-4-(4-methylpentoxy)phenyl]ethenylamino]phenyl]-3-[2-[methyl(4-oxobutyl)amino]ethyl]urea.
What is the SMILES notation for 1-[4-[1-[2-(ethylideneamino)-6-fluoro-4-(4-methylpentoxy)phenyl]ethenylamino]phenyl]-3-[2-[methyl(4-oxobutyl)amino]ethyl]urea?
The canonical SMILES for 1-[4-[1-[2-(ethylideneamino)-6-fluoro-4-(4-methylpentoxy)phenyl]ethenylamino]phenyl]-3-[2-[methyl(4-oxobutyl)amino]ethyl]urea is C=C(Nc1ccc(NC(=O)NCCN(C)CCCC=O)cc1)c1c(F)cc(OCCCC(C)C)cc1/N=C/C.
What is the InChIKey of 1-[4-[1-[2-(ethylideneamino)-6-fluoro-4-(4-methylpentoxy)phenyl]ethenylamino]phenyl]-3-[2-[methyl(4-oxobutyl)amino]ethyl]urea?
The InChIKey is QVHYGVKGRIVEBI-LNMUSBCZSA-N. The full InChI is InChI=1S/C30H42FN5O3/c1-6-32-28-21-26(39-19-9-10-22(2)3)20-27(31)29(28)23(4)34-24-11-13-25(14-12-24)35-30(38)33-15-17-36(5)16-7-8-18-37/h6,11-14,18,20-22,34H,4,7-10,15-17,19H2,1-3,5H3,(H2,33,35,38)/b32-6+.
What are the key properties of 1-[4-[1-[2-(ethylideneamino)-6-fluoro-4-(4-methylpentoxy)phenyl]ethenylamino]phenyl]-3-[2-[methyl(4-oxobutyl)amino]ethyl]urea?
1-[4-[1-[2-(ethylideneamino)-6-fluoro-4-(4-methylpentoxy)phenyl]ethenylamino]phenyl]-3-[2-[methyl(4-oxobutyl)amino]ethyl]urea has a molecular weight of 539.70 g/mol, XLogP of 6.48, 17 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-[2-(ethylideneamino)-6-fluoro-4-(4-methylpentoxy)phenyl]ethenylamino]phenyl]-3-[2-[methyl(4-oxobutyl)amino]ethyl]urea is sourced from PubChem (CID 168927083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).