[2-[4-(benzylamino)piperidine-1-carbonyl]pyrrol-1-yl] 2,2-dimethylpropanoate

C22H29N3O3 — CID 174684124

IUPAC[2-[4-(benzylamino)piperidine-1-carbonyl]pyrrol-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)On1cccc1C(=O)N1CCC(NCc2ccccc2)CC1
InChIInChI=1S/C22H29N3O3/c1-22(2,3)21(27)28-25-13-7-10-19(25)20(26)24-14-11-18(12-15-24)23-16-17-8-5-4-6-9-17/h4-10,13,18,23H,11-12,14-16H2,1-3H3
InChIKeyXCNXLQMQSKOMNC-UHFFFAOYSA-N
MW383.49 g/mol
LogP2.88
Rot. Bonds5

About [2-[4-(benzylamino)piperidine-1-carbonyl]pyrrol-1-yl] 2,2-dimethylpropanoate

[2-[4-(benzylamino)piperidine-1-carbonyl]pyrrol-1-yl] 2,2-dimethylpropanoate (PubChem CID 174684124) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is [2-[4-(benzylamino)piperidine-1-carbonyl]pyrrol-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2-[4-(benzylamino)piperidine-1-carbonyl]pyrrol-1-yl] 2,2-dimethylpropanoate
PubChem CID174684124
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Name[2-[4-(benzylamino)piperidine-1-carbonyl]pyrrol-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)On1cccc1C(=O)N1CCC(NCc2ccccc2)CC1
InChIInChI=1S/C22H29N3O3/c1-22(2,3)21(27)28-25-13-7-10-19(25)20(26)24-14-11-18(12-15-24)23-16-17-8-5-4-6-9-17/h4-10,13,18,23H,11-12,14-16H2,1-3H3
InChIKeyXCNXLQMQSKOMNC-UHFFFAOYSA-N
XLogP2.88
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-oxopiperidine-1-carbonyl)pyrrol-1-yl] 2,2-dimethylpropanoate
CID 174684103
[4-(benzylamino)-2-ethylpiperidin-1-yl] 2,2-dimethylpropanoate
CID 174584882
4-(benzylamino)piperidine-1-carboxamide
CID 43757030
benzyl 4-(benzylamino)piperidine-1-carboxylate
CID 44828828
N-benzyl-1-methylpiperidin-4-amine
CID 1114650
tert-butyl 4-(pyridin-3-ylmethylamino)piperidine-1-carboxylate
CID 2761049
2-[4-(benzylamino)piperidin-1-yl]-N-methylacetamide
CID 38056640
N-[[4-[4-(cyclopropylmethylamino)piperidine-1-carbonyl]phenyl]methyl]-2,2-dimethylpropanamide
CID 119622496
[(3R)-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl] 2,2-dimethylpropanoate
CID 174824904
N-benzyl-1-methylsulfinylpiperidin-4-amine
CID 145040513
phenyl-[4-(2-phenylethylamino)piperidin-1-yl]methanone
CID 142654870
cyclopropyl-[4-[(4-phenylphenyl)methylamino]piperidin-1-yl]methanone;hydrochloride
CID 56808716

Frequently Asked Questions

What is the IUPAC name of [2-[4-(benzylamino)piperidine-1-carbonyl]pyrrol-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [2-[4-(benzylamino)piperidine-1-carbonyl]pyrrol-1-yl] 2,2-dimethylpropanoate (CID 174684124) is [2-[4-(benzylamino)piperidine-1-carbonyl]pyrrol-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [2-[4-(benzylamino)piperidine-1-carbonyl]pyrrol-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [2-[4-(benzylamino)piperidine-1-carbonyl]pyrrol-1-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)On1cccc1C(=O)N1CCC(NCc2ccccc2)CC1.
What is the InChIKey of [2-[4-(benzylamino)piperidine-1-carbonyl]pyrrol-1-yl] 2,2-dimethylpropanoate?
The InChIKey is XCNXLQMQSKOMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-22(2,3)21(27)28-25-13-7-10-19(25)20(26)24-14-11-18(12-15-24)23-16-17-8-5-4-6-9-17/h4-10,13,18,23H,11-12,14-16H2,1-3H3.
What are the key properties of [2-[4-(benzylamino)piperidine-1-carbonyl]pyrrol-1-yl] 2,2-dimethylpropanoate?
[2-[4-(benzylamino)piperidine-1-carbonyl]pyrrol-1-yl] 2,2-dimethylpropanoate has a molecular weight of 383.49 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(benzylamino)piperidine-1-carbonyl]pyrrol-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 174684124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).