N-[3-[4-[3-[1-[3-(methylamino)propyl]piperidin-4-yl]propyl]piperidin-1-yl]propyl]-6-oxoheptanamide

C27H52N4O2 — CID 129292847

IUPACN-[3-[4-[3-[1-[3-(methylamino)propyl]piperidin-4-yl]propyl]piperidin-1-yl]propyl]-6-oxoheptanamide
SMILESCNCCCN1CCC(CCCC2CCN(CCCNC(=O)CCCCC(C)=O)CC2)CC1
InChIInChI=1S/C27H52N4O2/c1-24(32)8-3-4-11-27(33)29-17-7-19-31-22-14-26(15-23-31)10-5-9-25-12-20-30(21-13-25)18-6-16-28-2/h25-26,28H,3-23H2,1-2H3,(H,29,33)
InChIKeyNVXJWTQPFSHEND-UHFFFAOYSA-N
MW464.74 g/mol
LogP3.85
Rot. Bonds17

About N-[3-[4-[3-[1-[3-(methylamino)propyl]piperidin-4-yl]propyl]piperidin-1-yl]propyl]-6-oxoheptanamide

N-[3-[4-[3-[1-[3-(methylamino)propyl]piperidin-4-yl]propyl]piperidin-1-yl]propyl]-6-oxoheptanamide (PubChem CID 129292847) has the molecular formula C27H52N4O2 and a molecular weight of 464.74 g/mol. Its IUPAC name is N-[3-[4-[3-[1-[3-(methylamino)propyl]piperidin-4-yl]propyl]piperidin-1-yl]propyl]-6-oxoheptanamide.

Molecular Properties

Compound NameN-[3-[4-[3-[1-[3-(methylamino)propyl]piperidin-4-yl]propyl]piperidin-1-yl]propyl]-6-oxoheptanamide
PubChem CID129292847
Molecular FormulaC27H52N4O2
Molecular Weight464.74 g/mol
Exact Mass464.41
IUPAC NameN-[3-[4-[3-[1-[3-(methylamino)propyl]piperidin-4-yl]propyl]piperidin-1-yl]propyl]-6-oxoheptanamide
SMILESCNCCCN1CCC(CCCC2CCN(CCCNC(=O)CCCCC(C)=O)CC2)CC1
InChIInChI=1S/C27H52N4O2/c1-24(32)8-3-4-11-27(33)29-17-7-19-31-22-14-26(15-23-31)10-5-9-25-12-20-30(21-13-25)18-6-16-28-2/h25-26,28H,3-23H2,1-2H3,(H,29,33)
InChIKeyNVXJWTQPFSHEND-UHFFFAOYSA-N
XLogP3.85
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.74
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[3-[1-[3-(methylamino)propyl]piperidin-4-yl]propyl]piperidin-1-yl]propyl]-6-oxoheptanamide?
The IUPAC name of N-[3-[4-[3-[1-[3-(methylamino)propyl]piperidin-4-yl]propyl]piperidin-1-yl]propyl]-6-oxoheptanamide (CID 129292847) is N-[3-[4-[3-[1-[3-(methylamino)propyl]piperidin-4-yl]propyl]piperidin-1-yl]propyl]-6-oxoheptanamide.
What is the SMILES notation for N-[3-[4-[3-[1-[3-(methylamino)propyl]piperidin-4-yl]propyl]piperidin-1-yl]propyl]-6-oxoheptanamide?
The canonical SMILES for N-[3-[4-[3-[1-[3-(methylamino)propyl]piperidin-4-yl]propyl]piperidin-1-yl]propyl]-6-oxoheptanamide is CNCCCN1CCC(CCCC2CCN(CCCNC(=O)CCCCC(C)=O)CC2)CC1.
What is the InChIKey of N-[3-[4-[3-[1-[3-(methylamino)propyl]piperidin-4-yl]propyl]piperidin-1-yl]propyl]-6-oxoheptanamide?
The InChIKey is NVXJWTQPFSHEND-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H52N4O2/c1-24(32)8-3-4-11-27(33)29-17-7-19-31-22-14-26(15-23-31)10-5-9-25-12-20-30(21-13-25)18-6-16-28-2/h25-26,28H,3-23H2,1-2H3,(H,29,33).
What are the key properties of N-[3-[4-[3-[1-[3-(methylamino)propyl]piperidin-4-yl]propyl]piperidin-1-yl]propyl]-6-oxoheptanamide?
N-[3-[4-[3-[1-[3-(methylamino)propyl]piperidin-4-yl]propyl]piperidin-1-yl]propyl]-6-oxoheptanamide has a molecular weight of 464.74 g/mol, XLogP of 3.85, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[3-[1-[3-(methylamino)propyl]piperidin-4-yl]propyl]piperidin-1-yl]propyl]-6-oxoheptanamide is sourced from PubChem (CID 129292847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).