4-(aminomethyl)-N-[1-(6-chloro-4-phenyl-2-pyridinyl)-2-phenylethyl]cyclohexane-1-carboxamide

C27H30ClN3O — CID 11648035

IUPAC4-(aminomethyl)-N-[1-(6-chloro-4-phenyl-2-pyridinyl)-2-phenylethyl]cyclohexane-1-carboxamide
SMILESNCC1CCC(C(=O)NC(Cc2ccccc2)c2cc(-c3ccccc3)cc(Cl)n2)CC1
InChIInChI=1S/C27H30ClN3O/c28-26-17-23(21-9-5-2-6-10-21)16-25(30-26)24(15-19-7-3-1-4-8-19)31-27(32)22-13-11-20(18-29)12-14-22/h1-10,16-17,20,22,24H,11-15,18,29H2,(H,31,32)
InChIKeyZDZHQCPPWPPGFU-UHFFFAOYSA-N
MW448.01 g/mol
LogP5.57
Rot. Bonds7

About 4-(aminomethyl)-N-[1-(6-chloro-4-phenyl-2-pyridinyl)-2-phenylethyl]cyclohexane-1-carboxamide

4-(aminomethyl)-N-[1-(6-chloro-4-phenyl-2-pyridinyl)-2-phenylethyl]cyclohexane-1-carboxamide (PubChem CID 11648035) has the molecular formula C27H30ClN3O and a molecular weight of 448.01 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[1-(6-chloro-4-phenyl-2-pyridinyl)-2-phenylethyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-[1-(6-chloro-4-phenyl-2-pyridinyl)-2-phenylethyl]cyclohexane-1-carboxamide
PubChem CID11648035
Molecular FormulaC27H30ClN3O
Molecular Weight448.01 g/mol
Exact Mass447.21
IUPAC Name4-(aminomethyl)-N-[1-(6-chloro-4-phenyl-2-pyridinyl)-2-phenylethyl]cyclohexane-1-carboxamide
SMILESNCC1CCC(C(=O)NC(Cc2ccccc2)c2cc(-c3ccccc3)cc(Cl)n2)CC1
InChIInChI=1S/C27H30ClN3O/c28-26-17-23(21-9-5-2-6-10-21)16-25(30-26)24(15-19-7-3-1-4-8-19)31-27(32)22-13-11-20(18-29)12-14-22/h1-10,16-17,20,22,24H,11-15,18,29H2,(H,31,32)
InChIKeyZDZHQCPPWPPGFU-UHFFFAOYSA-N
XLogP5.57
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.01
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[1-(6-chloro-4-phenyl-2-pyridinyl)-2-phenylethyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-(aminomethyl)-N-[1-(6-chloro-4-phenyl-2-pyridinyl)-2-phenylethyl]cyclohexane-1-carboxamide (CID 11648035) is 4-(aminomethyl)-N-[1-(6-chloro-4-phenyl-2-pyridinyl)-2-phenylethyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-(aminomethyl)-N-[1-(6-chloro-4-phenyl-2-pyridinyl)-2-phenylethyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-(aminomethyl)-N-[1-(6-chloro-4-phenyl-2-pyridinyl)-2-phenylethyl]cyclohexane-1-carboxamide is NCC1CCC(C(=O)NC(Cc2ccccc2)c2cc(-c3ccccc3)cc(Cl)n2)CC1.
What is the InChIKey of 4-(aminomethyl)-N-[1-(6-chloro-4-phenyl-2-pyridinyl)-2-phenylethyl]cyclohexane-1-carboxamide?
The InChIKey is ZDZHQCPPWPPGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN3O/c28-26-17-23(21-9-5-2-6-10-21)16-25(30-26)24(15-19-7-3-1-4-8-19)31-27(32)22-13-11-20(18-29)12-14-22/h1-10,16-17,20,22,24H,11-15,18,29H2,(H,31,32).
What are the key properties of 4-(aminomethyl)-N-[1-(6-chloro-4-phenyl-2-pyridinyl)-2-phenylethyl]cyclohexane-1-carboxamide?
4-(aminomethyl)-N-[1-(6-chloro-4-phenyl-2-pyridinyl)-2-phenylethyl]cyclohexane-1-carboxamide has a molecular weight of 448.01 g/mol, XLogP of 5.57, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[1-(6-chloro-4-phenyl-2-pyridinyl)-2-phenylethyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 11648035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).