N-[2-[bis(cyclohexylmethyl)amino]ethyl]-1-(3,5-dichloro-4-pyridinyl)piperidine-4-carboxamide

C27H42Cl2N4O — CID 45275134

IUPACN-[2-[bis(cyclohexylmethyl)amino]ethyl]-1-(3,5-dichloro-4-pyridinyl)piperidine-4-carboxamide
SMILESO=C(NCCN(CC1CCCCC1)CC1CCCCC1)C1CCN(c2c(Cl)cncc2Cl)CC1
InChIInChI=1S/C27H42Cl2N4O/c28-24-17-30-18-25(29)26(24)33-14-11-23(12-15-33)27(34)31-13-16-32(19-21-7-3-1-4-8-21)20-22-9-5-2-6-10-22/h17-18,21-23H,1-16,19-20H2,(H,31,34)
InChIKeyAHJOJLUZABFWDX-UHFFFAOYSA-N
MW509.57 g/mol
LogP6.18
Rot. Bonds9

About N-[2-[bis(cyclohexylmethyl)amino]ethyl]-1-(3,5-dichloro-4-pyridinyl)piperidine-4-carboxamide

N-[2-[bis(cyclohexylmethyl)amino]ethyl]-1-(3,5-dichloro-4-pyridinyl)piperidine-4-carboxamide (PubChem CID 45275134) has the molecular formula C27H42Cl2N4O and a molecular weight of 509.57 g/mol. Its IUPAC name is N-[2-[bis(cyclohexylmethyl)amino]ethyl]-1-(3,5-dichloro-4-pyridinyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-[bis(cyclohexylmethyl)amino]ethyl]-1-(3,5-dichloro-4-pyridinyl)piperidine-4-carboxamide
PubChem CID45275134
Molecular FormulaC27H42Cl2N4O
Molecular Weight509.57 g/mol
Exact Mass508.27
IUPAC NameN-[2-[bis(cyclohexylmethyl)amino]ethyl]-1-(3,5-dichloro-4-pyridinyl)piperidine-4-carboxamide
SMILESO=C(NCCN(CC1CCCCC1)CC1CCCCC1)C1CCN(c2c(Cl)cncc2Cl)CC1
InChIInChI=1S/C27H42Cl2N4O/c28-24-17-30-18-25(29)26(24)33-14-11-23(12-15-33)27(34)31-13-16-32(19-21-7-3-1-4-8-21)20-22-9-5-2-6-10-22/h17-18,21-23H,1-16,19-20H2,(H,31,34)
InChIKeyAHJOJLUZABFWDX-UHFFFAOYSA-N
XLogP6.18
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.57
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[bis(cyclohexylmethyl)amino]ethyl]-1-(3,5-dichloro-4-pyridinyl)piperidine-4-carboxamide?
The IUPAC name of N-[2-[bis(cyclohexylmethyl)amino]ethyl]-1-(3,5-dichloro-4-pyridinyl)piperidine-4-carboxamide (CID 45275134) is N-[2-[bis(cyclohexylmethyl)amino]ethyl]-1-(3,5-dichloro-4-pyridinyl)piperidine-4-carboxamide.
What is the SMILES notation for N-[2-[bis(cyclohexylmethyl)amino]ethyl]-1-(3,5-dichloro-4-pyridinyl)piperidine-4-carboxamide?
The canonical SMILES for N-[2-[bis(cyclohexylmethyl)amino]ethyl]-1-(3,5-dichloro-4-pyridinyl)piperidine-4-carboxamide is O=C(NCCN(CC1CCCCC1)CC1CCCCC1)C1CCN(c2c(Cl)cncc2Cl)CC1.
What is the InChIKey of N-[2-[bis(cyclohexylmethyl)amino]ethyl]-1-(3,5-dichloro-4-pyridinyl)piperidine-4-carboxamide?
The InChIKey is AHJOJLUZABFWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42Cl2N4O/c28-24-17-30-18-25(29)26(24)33-14-11-23(12-15-33)27(34)31-13-16-32(19-21-7-3-1-4-8-21)20-22-9-5-2-6-10-22/h17-18,21-23H,1-16,19-20H2,(H,31,34).
What are the key properties of N-[2-[bis(cyclohexylmethyl)amino]ethyl]-1-(3,5-dichloro-4-pyridinyl)piperidine-4-carboxamide?
N-[2-[bis(cyclohexylmethyl)amino]ethyl]-1-(3,5-dichloro-4-pyridinyl)piperidine-4-carboxamide has a molecular weight of 509.57 g/mol, XLogP of 6.18, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[bis(cyclohexylmethyl)amino]ethyl]-1-(3,5-dichloro-4-pyridinyl)piperidine-4-carboxamide is sourced from PubChem (CID 45275134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).