1-[4-[4-[3-amino-4-(trifluoromethyl)phenyl]phenyl]butanimidoyl]-3-[(4-tert-butylphenyl)methyl]-1-ethylurea

C31H37F3N4O — CID 129090364

IUPAC1-[4-[4-[3-amino-4-(trifluoromethyl)phenyl]phenyl]butanimidoyl]-3-[(4-tert-butylphenyl)methyl]-1-ethylurea
SMILES[H]/N=C(/CCCc1ccc(-c2ccc(C(F)(F)F)c(N)c2)cc1)N(CC)C(=O)NCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C31H37F3N4O/c1-5-38(29(39)37-20-22-11-16-25(17-12-22)30(2,3)4)28(36)8-6-7-21-9-13-23(14-10-21)24-15-18-26(27(35)19-24)31(32,33)34/h9-19,36H,5-8,20,35H2,1-4H3,(H,37,39)/b36-28-
InChIKeySZFINPDCVRDBRH-DKJXEYTPSA-N
MW538.66 g/mol
LogP7.78
Rot. Bonds8

About 1-[4-[4-[3-amino-4-(trifluoromethyl)phenyl]phenyl]butanimidoyl]-3-[(4-tert-butylphenyl)methyl]-1-ethylurea

1-[4-[4-[3-amino-4-(trifluoromethyl)phenyl]phenyl]butanimidoyl]-3-[(4-tert-butylphenyl)methyl]-1-ethylurea (PubChem CID 129090364) has the molecular formula C31H37F3N4O and a molecular weight of 538.66 g/mol. Its IUPAC name is 1-[4-[4-[3-amino-4-(trifluoromethyl)phenyl]phenyl]butanimidoyl]-3-[(4-tert-butylphenyl)methyl]-1-ethylurea.

Molecular Properties

Compound Name1-[4-[4-[3-amino-4-(trifluoromethyl)phenyl]phenyl]butanimidoyl]-3-[(4-tert-butylphenyl)methyl]-1-ethylurea
PubChem CID129090364
Molecular FormulaC31H37F3N4O
Molecular Weight538.66 g/mol
Exact Mass538.29
IUPAC Name1-[4-[4-[3-amino-4-(trifluoromethyl)phenyl]phenyl]butanimidoyl]-3-[(4-tert-butylphenyl)methyl]-1-ethylurea
SMILES[H]/N=C(/CCCc1ccc(-c2ccc(C(F)(F)F)c(N)c2)cc1)N(CC)C(=O)NCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C31H37F3N4O/c1-5-38(29(39)37-20-22-11-16-25(17-12-22)30(2,3)4)28(36)8-6-7-21-9-13-23(14-10-21)24-15-18-26(27(35)19-24)31(32,33)34/h9-19,36H,5-8,20,35H2,1-4H3,(H,37,39)/b36-28-
InChIKeySZFINPDCVRDBRH-DKJXEYTPSA-N
XLogP7.78
TPSA82.21 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.66
LogP ≤ 57.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-butoxy-5-[4-[4-[(4-tert-butylphenyl)methylcarbamoyl-ethylamino]-4-iminobutyl]phenyl]phenyl]acetic acid
CID 129090714
3-[(4-tert-butylphenyl)methyl]-1-ethyl-1-[4-[4-[6-(methylamino)-2-pyridinyl]phenyl]butanimidoyl]urea
CID 129090367
1-tert-butyl-4-ethylbenzene;2-[5-[3-[4-[ethyl(propanoyl)amino]-4-iminobutyl]phenyl]-2-propoxyphenyl]acetic acid
CID 171563053
3-[(4-tert-butylphenyl)methyl]-1-ethyl-1-(2-hydroxyethyl)urea
CID 110910290
4-(4-tert-butylphenyl)butanamide
CID 20619639
3-[(4-tert-butylphenyl)methyl]-1-(2-hydroxyethyl)-1-propylurea
CID 110910295
2-[[4-[3-[(4-pentylphenyl)methylcarbamoyl]phenyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid
CID 154454031
N-[[3-carbamimidoyl-4-(trifluoromethyl)phenyl]methyl]butanamide
CID 129091693
2-[methyl-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]amino]acetic acid
CID 62879277
3-[4-(aminomethyl)-2-(trifluoromethyl)phenyl]-1,1-diethylurea
CID 79153893
N,N-diethyl-3-[[4-(trifluoromethyl)phenyl]methylamino]propanamide
CID 60925934
ethane;N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 144998983

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[3-amino-4-(trifluoromethyl)phenyl]phenyl]butanimidoyl]-3-[(4-tert-butylphenyl)methyl]-1-ethylurea?
The IUPAC name of 1-[4-[4-[3-amino-4-(trifluoromethyl)phenyl]phenyl]butanimidoyl]-3-[(4-tert-butylphenyl)methyl]-1-ethylurea (CID 129090364) is 1-[4-[4-[3-amino-4-(trifluoromethyl)phenyl]phenyl]butanimidoyl]-3-[(4-tert-butylphenyl)methyl]-1-ethylurea.
What is the SMILES notation for 1-[4-[4-[3-amino-4-(trifluoromethyl)phenyl]phenyl]butanimidoyl]-3-[(4-tert-butylphenyl)methyl]-1-ethylurea?
The canonical SMILES for 1-[4-[4-[3-amino-4-(trifluoromethyl)phenyl]phenyl]butanimidoyl]-3-[(4-tert-butylphenyl)methyl]-1-ethylurea is [H]/N=C(/CCCc1ccc(-c2ccc(C(F)(F)F)c(N)c2)cc1)N(CC)C(=O)NCc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-[4-[4-[3-amino-4-(trifluoromethyl)phenyl]phenyl]butanimidoyl]-3-[(4-tert-butylphenyl)methyl]-1-ethylurea?
The InChIKey is SZFINPDCVRDBRH-DKJXEYTPSA-N. The full InChI is InChI=1S/C31H37F3N4O/c1-5-38(29(39)37-20-22-11-16-25(17-12-22)30(2,3)4)28(36)8-6-7-21-9-13-23(14-10-21)24-15-18-26(27(35)19-24)31(32,33)34/h9-19,36H,5-8,20,35H2,1-4H3,(H,37,39)/b36-28-.
What are the key properties of 1-[4-[4-[3-amino-4-(trifluoromethyl)phenyl]phenyl]butanimidoyl]-3-[(4-tert-butylphenyl)methyl]-1-ethylurea?
1-[4-[4-[3-amino-4-(trifluoromethyl)phenyl]phenyl]butanimidoyl]-3-[(4-tert-butylphenyl)methyl]-1-ethylurea has a molecular weight of 538.66 g/mol, XLogP of 7.78, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[3-amino-4-(trifluoromethyl)phenyl]phenyl]butanimidoyl]-3-[(4-tert-butylphenyl)methyl]-1-ethylurea is sourced from PubChem (CID 129090364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).