3-[(4-tert-butylphenyl)methyl]-1-ethyl-1-[4-[4-[6-(methylamino)-2-pyridinyl]phenyl]butanimidoyl]urea

C30H39N5O — CID 129090367

IUPAC3-[(4-tert-butylphenyl)methyl]-1-ethyl-1-[4-[4-[6-(methylamino)-2-pyridinyl]phenyl]butanimidoyl]urea
SMILES[H]/N=C(\CCCc1ccc(-c2cccc(NC)n2)cc1)N(CC)C(=O)NCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C30H39N5O/c1-6-35(29(36)33-21-23-15-19-25(20-16-23)30(2,3)4)27(31)11-7-9-22-13-17-24(18-14-22)26-10-8-12-28(32-5)34-26/h8,10,12-20,31H,6-7,9,11,21H2,1-5H3,(H,32,34)(H,33,36)/b31-27+
InChIKeyDNPRCJLXZGDORD-TVKQRKNISA-N
MW485.68 g/mol
LogP6.62
Rot. Bonds9

About 3-[(4-tert-butylphenyl)methyl]-1-ethyl-1-[4-[4-[6-(methylamino)-2-pyridinyl]phenyl]butanimidoyl]urea

3-[(4-tert-butylphenyl)methyl]-1-ethyl-1-[4-[4-[6-(methylamino)-2-pyridinyl]phenyl]butanimidoyl]urea (PubChem CID 129090367) has the molecular formula C30H39N5O and a molecular weight of 485.68 g/mol. Its IUPAC name is 3-[(4-tert-butylphenyl)methyl]-1-ethyl-1-[4-[4-[6-(methylamino)-2-pyridinyl]phenyl]butanimidoyl]urea.

Molecular Properties

Compound Name3-[(4-tert-butylphenyl)methyl]-1-ethyl-1-[4-[4-[6-(methylamino)-2-pyridinyl]phenyl]butanimidoyl]urea
PubChem CID129090367
Molecular FormulaC30H39N5O
Molecular Weight485.68 g/mol
Exact Mass485.32
IUPAC Name3-[(4-tert-butylphenyl)methyl]-1-ethyl-1-[4-[4-[6-(methylamino)-2-pyridinyl]phenyl]butanimidoyl]urea
SMILES[H]/N=C(\CCCc1ccc(-c2cccc(NC)n2)cc1)N(CC)C(=O)NCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C30H39N5O/c1-6-35(29(36)33-21-23-15-19-25(20-16-23)30(2,3)4)27(31)11-7-9-22-13-17-24(18-14-22)26-10-8-12-28(32-5)34-26/h8,10,12-20,31H,6-7,9,11,21H2,1-5H3,(H,32,34)(H,33,36)/b31-27+
InChIKeyDNPRCJLXZGDORD-TVKQRKNISA-N
XLogP6.62
TPSA81.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.68
LogP ≤ 56.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[4-[3-amino-4-(trifluoromethyl)phenyl]phenyl]butanimidoyl]-3-[(4-tert-butylphenyl)methyl]-1-ethylurea
CID 129090364
2-[2-butoxy-5-[4-[4-[(4-tert-butylphenyl)methylcarbamoyl-ethylamino]-4-iminobutyl]phenyl]phenyl]acetic acid
CID 129090714
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
3-[(4-tert-butylphenyl)methyl]-1-(2-hydroxyethyl)-1-propylurea
CID 110910295
1,1-diethyl-3-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]urea
CID 108738416
4-(4-tert-butylphenyl)butanamide
CID 20619639
4-(4-tert-butylphenyl)-N-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methyl]butanamide
CID 86883417
3-benzyl-1-[(4-tert-butylphenyl)methyl]-1-[5-(diethylamino)pentan-2-yl]urea
CID 42704635
2-[(4-tert-butylphenyl)methylamino]-N-(3-phenylpropyl)acetamide
CID 118398481
6-(4-tert-butylphenyl)pyridine-2-carboxamide
CID 22557494
[6-(4-tert-butylphenyl)-2-pyridinyl]methanol
CID 22566603

Frequently Asked Questions

What is the IUPAC name of 3-[(4-tert-butylphenyl)methyl]-1-ethyl-1-[4-[4-[6-(methylamino)-2-pyridinyl]phenyl]butanimidoyl]urea?
The IUPAC name of 3-[(4-tert-butylphenyl)methyl]-1-ethyl-1-[4-[4-[6-(methylamino)-2-pyridinyl]phenyl]butanimidoyl]urea (CID 129090367) is 3-[(4-tert-butylphenyl)methyl]-1-ethyl-1-[4-[4-[6-(methylamino)-2-pyridinyl]phenyl]butanimidoyl]urea.
What is the SMILES notation for 3-[(4-tert-butylphenyl)methyl]-1-ethyl-1-[4-[4-[6-(methylamino)-2-pyridinyl]phenyl]butanimidoyl]urea?
The canonical SMILES for 3-[(4-tert-butylphenyl)methyl]-1-ethyl-1-[4-[4-[6-(methylamino)-2-pyridinyl]phenyl]butanimidoyl]urea is [H]/N=C(\CCCc1ccc(-c2cccc(NC)n2)cc1)N(CC)C(=O)NCc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 3-[(4-tert-butylphenyl)methyl]-1-ethyl-1-[4-[4-[6-(methylamino)-2-pyridinyl]phenyl]butanimidoyl]urea?
The InChIKey is DNPRCJLXZGDORD-TVKQRKNISA-N. The full InChI is InChI=1S/C30H39N5O/c1-6-35(29(36)33-21-23-15-19-25(20-16-23)30(2,3)4)27(31)11-7-9-22-13-17-24(18-14-22)26-10-8-12-28(32-5)34-26/h8,10,12-20,31H,6-7,9,11,21H2,1-5H3,(H,32,34)(H,33,36)/b31-27+.
What are the key properties of 3-[(4-tert-butylphenyl)methyl]-1-ethyl-1-[4-[4-[6-(methylamino)-2-pyridinyl]phenyl]butanimidoyl]urea?
3-[(4-tert-butylphenyl)methyl]-1-ethyl-1-[4-[4-[6-(methylamino)-2-pyridinyl]phenyl]butanimidoyl]urea has a molecular weight of 485.68 g/mol, XLogP of 6.62, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-tert-butylphenyl)methyl]-1-ethyl-1-[4-[4-[6-(methylamino)-2-pyridinyl]phenyl]butanimidoyl]urea is sourced from PubChem (CID 129090367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).