N-[4-amino-3-[[4-(methylamino)phenyl]methylideneamino]phenyl]-1,3-diethyl-5-(2-methylpropyl)cyclohexane-1-carboxamide

C29H42N4O — CID 142812876

IUPACN-[4-amino-3-[[4-(methylamino)phenyl]methylideneamino]phenyl]-1,3-diethyl-5-(2-methylpropyl)cyclohexane-1-carboxamide
SMILESCCC1CC(CC(C)C)CC(CC)(C(=O)Nc2ccc(N)c(/N=C/c3ccc(NC)cc3)c2)C1
InChIInChI=1S/C29H42N4O/c1-6-21-15-23(14-20(3)4)18-29(7-2,17-21)28(34)33-25-12-13-26(30)27(16-25)32-19-22-8-10-24(31-5)11-9-22/h8-13,16,19-21,23,31H,6-7,14-15,17-18,30H2,1-5H3,(H,33,34)/b32-19+
InChIKeyQHVYRPGCWAGKMV-BIZUNTBRSA-N
MW462.68 g/mol
LogP7.27
Rot. Bonds9

About N-[4-amino-3-[[4-(methylamino)phenyl]methylideneamino]phenyl]-1,3-diethyl-5-(2-methylpropyl)cyclohexane-1-carboxamide

N-[4-amino-3-[[4-(methylamino)phenyl]methylideneamino]phenyl]-1,3-diethyl-5-(2-methylpropyl)cyclohexane-1-carboxamide (PubChem CID 142812876) has the molecular formula C29H42N4O and a molecular weight of 462.68 g/mol. Its IUPAC name is N-[4-amino-3-[[4-(methylamino)phenyl]methylideneamino]phenyl]-1,3-diethyl-5-(2-methylpropyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[4-amino-3-[[4-(methylamino)phenyl]methylideneamino]phenyl]-1,3-diethyl-5-(2-methylpropyl)cyclohexane-1-carboxamide
PubChem CID142812876
Molecular FormulaC29H42N4O
Molecular Weight462.68 g/mol
Exact Mass462.34
IUPAC NameN-[4-amino-3-[[4-(methylamino)phenyl]methylideneamino]phenyl]-1,3-diethyl-5-(2-methylpropyl)cyclohexane-1-carboxamide
SMILESCCC1CC(CC(C)C)CC(CC)(C(=O)Nc2ccc(N)c(/N=C/c3ccc(NC)cc3)c2)C1
InChIInChI=1S/C29H42N4O/c1-6-21-15-23(14-20(3)4)18-29(7-2,17-21)28(34)33-25-12-13-26(30)27(16-25)32-19-22-8-10-24(31-5)11-9-22/h8-13,16,19-21,23,31H,6-7,14-15,17-18,30H2,1-5H3,(H,33,34)/b32-19+
InChIKeyQHVYRPGCWAGKMV-BIZUNTBRSA-N
XLogP7.27
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.68
LogP ≤ 57.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-amino-3-[[4-(methylamino)phenyl]methylideneamino]phenyl]-1,3-diethyl-5-(2-methylpropyl)cyclohexane-1-carboxamide?
The IUPAC name of N-[4-amino-3-[[4-(methylamino)phenyl]methylideneamino]phenyl]-1,3-diethyl-5-(2-methylpropyl)cyclohexane-1-carboxamide (CID 142812876) is N-[4-amino-3-[[4-(methylamino)phenyl]methylideneamino]phenyl]-1,3-diethyl-5-(2-methylpropyl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-[4-amino-3-[[4-(methylamino)phenyl]methylideneamino]phenyl]-1,3-diethyl-5-(2-methylpropyl)cyclohexane-1-carboxamide?
The canonical SMILES for N-[4-amino-3-[[4-(methylamino)phenyl]methylideneamino]phenyl]-1,3-diethyl-5-(2-methylpropyl)cyclohexane-1-carboxamide is CCC1CC(CC(C)C)CC(CC)(C(=O)Nc2ccc(N)c(/N=C/c3ccc(NC)cc3)c2)C1.
What is the InChIKey of N-[4-amino-3-[[4-(methylamino)phenyl]methylideneamino]phenyl]-1,3-diethyl-5-(2-methylpropyl)cyclohexane-1-carboxamide?
The InChIKey is QHVYRPGCWAGKMV-BIZUNTBRSA-N. The full InChI is InChI=1S/C29H42N4O/c1-6-21-15-23(14-20(3)4)18-29(7-2,17-21)28(34)33-25-12-13-26(30)27(16-25)32-19-22-8-10-24(31-5)11-9-22/h8-13,16,19-21,23,31H,6-7,14-15,17-18,30H2,1-5H3,(H,33,34)/b32-19+.
What are the key properties of N-[4-amino-3-[[4-(methylamino)phenyl]methylideneamino]phenyl]-1,3-diethyl-5-(2-methylpropyl)cyclohexane-1-carboxamide?
N-[4-amino-3-[[4-(methylamino)phenyl]methylideneamino]phenyl]-1,3-diethyl-5-(2-methylpropyl)cyclohexane-1-carboxamide has a molecular weight of 462.68 g/mol, XLogP of 7.27, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-3-[[4-(methylamino)phenyl]methylideneamino]phenyl]-1,3-diethyl-5-(2-methylpropyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 142812876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).