1-[(3-bromophenyl)methyl]-N-[2-(oxolan-2-ylmethylcarbamoyl)phenyl]piperidine-4-carboxamide

C25H30BrN3O3 — CID 43925624

IUPAC1-[(3-bromophenyl)methyl]-N-[2-(oxolan-2-ylmethylcarbamoyl)phenyl]piperidine-4-carboxamide
SMILESO=C(NCC1CCCO1)c1ccccc1NC(=O)C1CCN(Cc2cccc(Br)c2)CC1
InChIInChI=1S/C25H30BrN3O3/c26-20-6-3-5-18(15-20)17-29-12-10-19(11-13-29)24(30)28-23-9-2-1-8-22(23)25(31)27-16-21-7-4-14-32-21/h1-3,5-6,8-9,15,19,21H,4,7,10-14,16-17H2,(H,27,31)(H,28,30)
InChIKeyUCFSQNYCBVBJQG-UHFFFAOYSA-N
MW500.44 g/mol
LogP4.21
Rot. Bonds7

About 1-[(3-bromophenyl)methyl]-N-[2-(oxolan-2-ylmethylcarbamoyl)phenyl]piperidine-4-carboxamide

1-[(3-bromophenyl)methyl]-N-[2-(oxolan-2-ylmethylcarbamoyl)phenyl]piperidine-4-carboxamide (PubChem CID 43925624) has the molecular formula C25H30BrN3O3 and a molecular weight of 500.44 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]-N-[2-(oxolan-2-ylmethylcarbamoyl)phenyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(3-bromophenyl)methyl]-N-[2-(oxolan-2-ylmethylcarbamoyl)phenyl]piperidine-4-carboxamide
PubChem CID43925624
Molecular FormulaC25H30BrN3O3
Molecular Weight500.44 g/mol
Exact Mass499.15
IUPAC Name1-[(3-bromophenyl)methyl]-N-[2-(oxolan-2-ylmethylcarbamoyl)phenyl]piperidine-4-carboxamide
SMILESO=C(NCC1CCCO1)c1ccccc1NC(=O)C1CCN(Cc2cccc(Br)c2)CC1
InChIInChI=1S/C25H30BrN3O3/c26-20-6-3-5-18(15-20)17-29-12-10-19(11-13-29)24(30)28-23-9-2-1-8-22(23)25(31)27-16-21-7-4-14-32-21/h1-3,5-6,8-9,15,19,21H,4,7,10-14,16-17H2,(H,27,31)(H,28,30)
InChIKeyUCFSQNYCBVBJQG-UHFFFAOYSA-N
XLogP4.21
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.44
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3-bromophenyl)methyl]-N-[2-(morpholine-4-carbonyl)phenyl]piperidine-4-carboxamide
CID 38097525
1-N,1-N-dimethyl-4-N-[2-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]piperidine-1,4-dicarboxamide
CID 94161698
2-[[4-(azepan-1-ylmethyl)benzoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 38100664
1-(benzenesulfonyl)-N-[2-(oxolan-2-ylmethylcarbamoyl)phenyl]piperidine-4-carboxamide
CID 133167045
(3S)-1-methyl-N-[2-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]piperidine-3-carboxamide
CID 125043020
N-[2-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]-1-(thiophene-2-carbonyl)piperidine-4-carboxamide
CID 27260860
1-(3,4-dimethylphenyl)sulfonyl-N-[2-[[(2S)-oxolan-2-yl]methylcarbamoyl]phenyl]piperidine-4-carboxamide
CID 26008321
2-[(2-bromobenzoyl)amino]-N-(oxolan-2-ylmethyl)benzamide
CID 4935365
1-[(3-bromophenyl)methyl]-N-[2-(prop-2-enylcarbamoyl)phenyl]piperidine-3-carboxamide
CID 43923607
2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 46616572
2-[[2-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]carbamoyl]benzoic acid
CID 7471264
1-(4-methoxyphenyl)sulfonyl-N-[2-[[(2S)-oxolan-2-yl]methylcarbamoyl]phenyl]piperidine-4-carboxamide
CID 100656018

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methyl]-N-[2-(oxolan-2-ylmethylcarbamoyl)phenyl]piperidine-4-carboxamide?
The IUPAC name of 1-[(3-bromophenyl)methyl]-N-[2-(oxolan-2-ylmethylcarbamoyl)phenyl]piperidine-4-carboxamide (CID 43925624) is 1-[(3-bromophenyl)methyl]-N-[2-(oxolan-2-ylmethylcarbamoyl)phenyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(3-bromophenyl)methyl]-N-[2-(oxolan-2-ylmethylcarbamoyl)phenyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(3-bromophenyl)methyl]-N-[2-(oxolan-2-ylmethylcarbamoyl)phenyl]piperidine-4-carboxamide is O=C(NCC1CCCO1)c1ccccc1NC(=O)C1CCN(Cc2cccc(Br)c2)CC1.
What is the InChIKey of 1-[(3-bromophenyl)methyl]-N-[2-(oxolan-2-ylmethylcarbamoyl)phenyl]piperidine-4-carboxamide?
The InChIKey is UCFSQNYCBVBJQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30BrN3O3/c26-20-6-3-5-18(15-20)17-29-12-10-19(11-13-29)24(30)28-23-9-2-1-8-22(23)25(31)27-16-21-7-4-14-32-21/h1-3,5-6,8-9,15,19,21H,4,7,10-14,16-17H2,(H,27,31)(H,28,30).
What are the key properties of 1-[(3-bromophenyl)methyl]-N-[2-(oxolan-2-ylmethylcarbamoyl)phenyl]piperidine-4-carboxamide?
1-[(3-bromophenyl)methyl]-N-[2-(oxolan-2-ylmethylcarbamoyl)phenyl]piperidine-4-carboxamide has a molecular weight of 500.44 g/mol, XLogP of 4.21, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)methyl]-N-[2-(oxolan-2-ylmethylcarbamoyl)phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 43925624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).