1-tert-butyl-N-[6-[[(7,7-dimethylcyclohepten-1-yl)-hydroxymethyl]amino]hexyl]-4,4-dimethylpiperidine-3-carboxamide

C28H53N3O2 — CID 123923689

IUPAC1-tert-butyl-N-[6-[[(7,7-dimethylcyclohepten-1-yl)-hydroxymethyl]amino]hexyl]-4,4-dimethylpiperidine-3-carboxamide
SMILESCC1(C)CCCCC=C1C(O)NCCCCCCNC(=O)C1CN(C(C)(C)C)CCC1(C)C
InChIInChI=1S/C28H53N3O2/c1-26(2,3)31-20-17-28(6,7)23(21-31)25(33)30-19-14-9-8-13-18-29-24(32)22-15-11-10-12-16-27(22,4)5/h15,23-24,29,32H,8-14,16-21H2,1-7H3,(H,30,33)
InChIKeyYDKVWPHZKOLQKV-UHFFFAOYSA-N
MW463.75 g/mol
LogP5.24
Rot. Bonds10

About 1-tert-butyl-N-[6-[[(7,7-dimethylcyclohepten-1-yl)-hydroxymethyl]amino]hexyl]-4,4-dimethylpiperidine-3-carboxamide

1-tert-butyl-N-[6-[[(7,7-dimethylcyclohepten-1-yl)-hydroxymethyl]amino]hexyl]-4,4-dimethylpiperidine-3-carboxamide (PubChem CID 123923689) has the molecular formula C28H53N3O2 and a molecular weight of 463.75 g/mol. Its IUPAC name is 1-tert-butyl-N-[6-[[(7,7-dimethylcyclohepten-1-yl)-hydroxymethyl]amino]hexyl]-4,4-dimethylpiperidine-3-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-N-[6-[[(7,7-dimethylcyclohepten-1-yl)-hydroxymethyl]amino]hexyl]-4,4-dimethylpiperidine-3-carboxamide
PubChem CID123923689
Molecular FormulaC28H53N3O2
Molecular Weight463.75 g/mol
Exact Mass463.41
IUPAC Name1-tert-butyl-N-[6-[[(7,7-dimethylcyclohepten-1-yl)-hydroxymethyl]amino]hexyl]-4,4-dimethylpiperidine-3-carboxamide
SMILESCC1(C)CCCCC=C1C(O)NCCCCCCNC(=O)C1CN(C(C)(C)C)CCC1(C)C
InChIInChI=1S/C28H53N3O2/c1-26(2,3)31-20-17-28(6,7)23(21-31)25(33)30-19-14-9-8-13-18-29-24(32)22-15-11-10-12-16-27(22,4)5/h15,23-24,29,32H,8-14,16-21H2,1-7H3,(H,30,33)
InChIKeyYDKVWPHZKOLQKV-UHFFFAOYSA-N
XLogP5.24
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.75
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-[6-[[(7,7-dimethylcyclohepten-1-yl)-hydroxymethyl]amino]hexyl]-4,4-dimethylpiperidine-3-carboxamide?
The IUPAC name of 1-tert-butyl-N-[6-[[(7,7-dimethylcyclohepten-1-yl)-hydroxymethyl]amino]hexyl]-4,4-dimethylpiperidine-3-carboxamide (CID 123923689) is 1-tert-butyl-N-[6-[[(7,7-dimethylcyclohepten-1-yl)-hydroxymethyl]amino]hexyl]-4,4-dimethylpiperidine-3-carboxamide.
What is the SMILES notation for 1-tert-butyl-N-[6-[[(7,7-dimethylcyclohepten-1-yl)-hydroxymethyl]amino]hexyl]-4,4-dimethylpiperidine-3-carboxamide?
The canonical SMILES for 1-tert-butyl-N-[6-[[(7,7-dimethylcyclohepten-1-yl)-hydroxymethyl]amino]hexyl]-4,4-dimethylpiperidine-3-carboxamide is CC1(C)CCCCC=C1C(O)NCCCCCCNC(=O)C1CN(C(C)(C)C)CCC1(C)C.
What is the InChIKey of 1-tert-butyl-N-[6-[[(7,7-dimethylcyclohepten-1-yl)-hydroxymethyl]amino]hexyl]-4,4-dimethylpiperidine-3-carboxamide?
The InChIKey is YDKVWPHZKOLQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H53N3O2/c1-26(2,3)31-20-17-28(6,7)23(21-31)25(33)30-19-14-9-8-13-18-29-24(32)22-15-11-10-12-16-27(22,4)5/h15,23-24,29,32H,8-14,16-21H2,1-7H3,(H,30,33).
What are the key properties of 1-tert-butyl-N-[6-[[(7,7-dimethylcyclohepten-1-yl)-hydroxymethyl]amino]hexyl]-4,4-dimethylpiperidine-3-carboxamide?
1-tert-butyl-N-[6-[[(7,7-dimethylcyclohepten-1-yl)-hydroxymethyl]amino]hexyl]-4,4-dimethylpiperidine-3-carboxamide has a molecular weight of 463.75 g/mol, XLogP of 5.24, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-N-[6-[[(7,7-dimethylcyclohepten-1-yl)-hydroxymethyl]amino]hexyl]-4,4-dimethylpiperidine-3-carboxamide is sourced from PubChem (CID 123923689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).