4-[1-[1-[(2-methylphenyl)methyl]piperidin-4-yl]piperidine-4-carbonyl]-1,4-diazepane-1-carbaldehyde

C25H38N4O2 — CID 25294488

IUPAC4-[1-[1-[(2-methylphenyl)methyl]piperidin-4-yl]piperidine-4-carbonyl]-1,4-diazepane-1-carbaldehyde
SMILESCc1ccccc1CN1CCC(N2CCC(C(=O)N3CCCN(C=O)CC3)CC2)CC1
InChIInChI=1S/C25H38N4O2/c1-21-5-2-3-6-23(21)19-26-13-9-24(10-14-26)28-15-7-22(8-16-28)25(31)29-12-4-11-27(20-30)17-18-29/h2-3,5-6,20,22,24H,4,7-19H2,1H3
InChIKeyCHRKZOKPZABXFH-UHFFFAOYSA-N
MW426.61 g/mol
LogP2.36
Rot. Bonds5

About 4-[1-[1-[(2-methylphenyl)methyl]piperidin-4-yl]piperidine-4-carbonyl]-1,4-diazepane-1-carbaldehyde

4-[1-[1-[(2-methylphenyl)methyl]piperidin-4-yl]piperidine-4-carbonyl]-1,4-diazepane-1-carbaldehyde (PubChem CID 25294488) has the molecular formula C25H38N4O2 and a molecular weight of 426.61 g/mol. Its IUPAC name is 4-[1-[1-[(2-methylphenyl)methyl]piperidin-4-yl]piperidine-4-carbonyl]-1,4-diazepane-1-carbaldehyde.

Molecular Properties

Compound Name4-[1-[1-[(2-methylphenyl)methyl]piperidin-4-yl]piperidine-4-carbonyl]-1,4-diazepane-1-carbaldehyde
PubChem CID25294488
Molecular FormulaC25H38N4O2
Molecular Weight426.61 g/mol
Exact Mass426.30
IUPAC Name4-[1-[1-[(2-methylphenyl)methyl]piperidin-4-yl]piperidine-4-carbonyl]-1,4-diazepane-1-carbaldehyde
SMILESCc1ccccc1CN1CCC(N2CCC(C(=O)N3CCCN(C=O)CC3)CC2)CC1
InChIInChI=1S/C25H38N4O2/c1-21-5-2-3-6-23(21)19-26-13-9-24(10-14-26)28-15-7-22(8-16-28)25(31)29-12-4-11-27(20-30)17-18-29/h2-3,5-6,20,22,24H,4,7-19H2,1H3
InChIKeyCHRKZOKPZABXFH-UHFFFAOYSA-N
XLogP2.36
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.61
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[1-[1-[(2-methylphenyl)methyl]piperidin-4-yl]piperidine-4-carbonyl]-1,4-diazepan-5-one
CID 42376674
(4-benzylpiperazin-1-yl)-[1-[(2-methylphenyl)methyl]piperidin-4-yl]methanone
CID 45019515
1-[1-[(2-methylphenyl)methyl]piperidine-4-carbonyl]piperidine-4-carboxamide
CID 45019892
1-methyl-4-[4-[(2-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]piperidin-2-one
CID 56812349
[1-[1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]piperidin-4-yl]-morpholin-4-ylmethanone
CID 42457414
N-(cyclopropylmethyl)-1-[1-[(2-methylphenyl)methyl]piperidin-4-yl]piperidine-4-carboxamide
CID 56874677
N-[(2S)-2-hydroxypropyl]-1-[1-[(2-methylphenyl)methyl]piperidin-4-yl]piperidine-4-carboxamide
CID 42210941
[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 25250006
[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 38992038
4-[1-[(4-chlorophenyl)methyl]piperidine-4-carbonyl]piperazine-1-carbaldehyde
CID 45018644
[1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]-piperidin-1-ylmethanone;oxalic acid
CID 44828315
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone
CID 27840452

Frequently Asked Questions

What is the IUPAC name of 4-[1-[1-[(2-methylphenyl)methyl]piperidin-4-yl]piperidine-4-carbonyl]-1,4-diazepane-1-carbaldehyde?
The IUPAC name of 4-[1-[1-[(2-methylphenyl)methyl]piperidin-4-yl]piperidine-4-carbonyl]-1,4-diazepane-1-carbaldehyde (CID 25294488) is 4-[1-[1-[(2-methylphenyl)methyl]piperidin-4-yl]piperidine-4-carbonyl]-1,4-diazepane-1-carbaldehyde.
What is the SMILES notation for 4-[1-[1-[(2-methylphenyl)methyl]piperidin-4-yl]piperidine-4-carbonyl]-1,4-diazepane-1-carbaldehyde?
The canonical SMILES for 4-[1-[1-[(2-methylphenyl)methyl]piperidin-4-yl]piperidine-4-carbonyl]-1,4-diazepane-1-carbaldehyde is Cc1ccccc1CN1CCC(N2CCC(C(=O)N3CCCN(C=O)CC3)CC2)CC1.
What is the InChIKey of 4-[1-[1-[(2-methylphenyl)methyl]piperidin-4-yl]piperidine-4-carbonyl]-1,4-diazepane-1-carbaldehyde?
The InChIKey is CHRKZOKPZABXFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N4O2/c1-21-5-2-3-6-23(21)19-26-13-9-24(10-14-26)28-15-7-22(8-16-28)25(31)29-12-4-11-27(20-30)17-18-29/h2-3,5-6,20,22,24H,4,7-19H2,1H3.
What are the key properties of 4-[1-[1-[(2-methylphenyl)methyl]piperidin-4-yl]piperidine-4-carbonyl]-1,4-diazepane-1-carbaldehyde?
4-[1-[1-[(2-methylphenyl)methyl]piperidin-4-yl]piperidine-4-carbonyl]-1,4-diazepane-1-carbaldehyde has a molecular weight of 426.61 g/mol, XLogP of 2.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[1-[(2-methylphenyl)methyl]piperidin-4-yl]piperidine-4-carbonyl]-1,4-diazepane-1-carbaldehyde is sourced from PubChem (CID 25294488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).