[1-(furan-3-carbonyl)piperidin-3-yl]-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone

C24H31N3O3 — CID 42958268

IUPAC[1-(furan-3-carbonyl)piperidin-3-yl]-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone
SMILESCc1ccc(CN2CCCN(C(=O)C3CCCN(C(=O)c4ccoc4)C3)CC2)cc1
InChIInChI=1S/C24H31N3O3/c1-19-5-7-20(8-6-19)16-25-10-3-12-26(14-13-25)23(28)21-4-2-11-27(17-21)24(29)22-9-15-30-18-22/h5-9,15,18,21H,2-4,10-14,16-17H2,1H3
InChIKeyHNFMOQDXRCQFCX-UHFFFAOYSA-N
MW409.53 g/mol
LogP3.17
Rot. Bonds4

About [1-(furan-3-carbonyl)piperidin-3-yl]-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone

[1-(furan-3-carbonyl)piperidin-3-yl]-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone (PubChem CID 42958268) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is [1-(furan-3-carbonyl)piperidin-3-yl]-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name[1-(furan-3-carbonyl)piperidin-3-yl]-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone
PubChem CID42958268
Molecular FormulaC24H31N3O3
Molecular Weight409.53 g/mol
Exact Mass409.24
IUPAC Name[1-(furan-3-carbonyl)piperidin-3-yl]-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone
SMILESCc1ccc(CN2CCCN(C(=O)C3CCCN(C(=O)c4ccoc4)C3)CC2)cc1
InChIInChI=1S/C24H31N3O3/c1-19-5-7-20(8-6-19)16-25-10-3-12-26(14-13-25)23(28)21-4-2-11-27(17-21)24(29)22-9-15-30-18-22/h5-9,15,18,21H,2-4,10-14,16-17H2,1H3
InChIKeyHNFMOQDXRCQFCX-UHFFFAOYSA-N
XLogP3.17
TPSA57.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [1-(furan-3-carbonyl)piperidin-3-yl]-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone with MolForge

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Related Compounds

[1-[(4-methylphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone
CID 2930824
[1-(3,5-dimethylbenzoyl)piperidin-3-yl]-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 55791589
[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-[1-(4-methylbenzoyl)piperidin-3-yl]methanone
CID 55622645
[1-(furan-3-carbonyl)piperidin-4-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 35705960
[1-(3,5-dimethylbenzoyl)piperidin-3-yl]-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 55789552
[1-[(4-methylphenyl)methyl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 883903
(4-benzylpiperazin-1-yl)-[(3R)-1-(4-fluorobenzoyl)piperidin-3-yl]methanone
CID 25297530
methyl (3S)-1-(furan-3-carbonyl)piperidine-3-carboxylate
CID 78919632
(4-benzhydrylpiperazin-1-yl)-[(3S)-1-(furan-3-carbonyl)piperidin-3-yl]methanone
CID 35552494
(4-benzyl-1,4-diazepan-1-yl)-(4-methylphenyl)methanone
CID 23738787
(4-benzyl-1,4-diazepan-1-yl)-cyclopentylmethanone
CID 23939190
N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-1-(4-methylbenzoyl)piperidine-3-carboxamide
CID 55746666

Frequently Asked Questions

What is the IUPAC name of [1-(furan-3-carbonyl)piperidin-3-yl]-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of [1-(furan-3-carbonyl)piperidin-3-yl]-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone (CID 42958268) is [1-(furan-3-carbonyl)piperidin-3-yl]-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for [1-(furan-3-carbonyl)piperidin-3-yl]-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for [1-(furan-3-carbonyl)piperidin-3-yl]-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone is Cc1ccc(CN2CCCN(C(=O)C3CCCN(C(=O)c4ccoc4)C3)CC2)cc1.
What is the InChIKey of [1-(furan-3-carbonyl)piperidin-3-yl]-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is HNFMOQDXRCQFCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3/c1-19-5-7-20(8-6-19)16-25-10-3-12-26(14-13-25)23(28)21-4-2-11-27(17-21)24(29)22-9-15-30-18-22/h5-9,15,18,21H,2-4,10-14,16-17H2,1H3.
What are the key properties of [1-(furan-3-carbonyl)piperidin-3-yl]-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone?
[1-(furan-3-carbonyl)piperidin-3-yl]-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 409.53 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(furan-3-carbonyl)piperidin-3-yl]-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 42958268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).