N-[(4-hydroxypyrrolidin-3-yl)methyl]-1-(3-phenoxypropanoyl)piperidine-3-carboxamide;hydrochloride

C20H30ClN3O4 — CID 120945996

IUPACN-[(4-hydroxypyrrolidin-3-yl)methyl]-1-(3-phenoxypropanoyl)piperidine-3-carboxamide;hydrochloride
SMILESCl.O=C(NCC1CNCC1O)C1CCCN(C(=O)CCOc2ccccc2)C1
InChIInChI=1S/C20H29N3O4.ClH/c24-18-13-21-11-16(18)12-22-20(26)15-5-4-9-23(14-15)19(25)8-10-27-17-6-2-1-3-7-17;/h1-3,6-7,15-16,18,21,24H,4-5,8-14H2,(H,22,26);1H
InChIKeyCNUKUMRMMMXTFB-UHFFFAOYSA-N
MW411.93 g/mol
LogP0.81
Rot. Bonds7

About N-[(4-hydroxypyrrolidin-3-yl)methyl]-1-(3-phenoxypropanoyl)piperidine-3-carboxamide;hydrochloride

N-[(4-hydroxypyrrolidin-3-yl)methyl]-1-(3-phenoxypropanoyl)piperidine-3-carboxamide;hydrochloride (PubChem CID 120945996) has the molecular formula C20H30ClN3O4 and a molecular weight of 411.93 g/mol. Its IUPAC name is N-[(4-hydroxypyrrolidin-3-yl)methyl]-1-(3-phenoxypropanoyl)piperidine-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[(4-hydroxypyrrolidin-3-yl)methyl]-1-(3-phenoxypropanoyl)piperidine-3-carboxamide;hydrochloride
PubChem CID120945996
Molecular FormulaC20H30ClN3O4
Molecular Weight411.93 g/mol
Exact Mass411.19
IUPAC NameN-[(4-hydroxypyrrolidin-3-yl)methyl]-1-(3-phenoxypropanoyl)piperidine-3-carboxamide;hydrochloride
SMILESCl.O=C(NCC1CNCC1O)C1CCCN(C(=O)CCOc2ccccc2)C1
InChIInChI=1S/C20H29N3O4.ClH/c24-18-13-21-11-16(18)12-22-20(26)15-5-4-9-23(14-15)19(25)8-10-27-17-6-2-1-3-7-17;/h1-3,6-7,15-16,18,21,24H,4-5,8-14H2,(H,22,26);1H
InChIKeyCNUKUMRMMMXTFB-UHFFFAOYSA-N
XLogP0.81
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.93
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-butanoyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]piperidine-3-carboxamide;hydrochloride
CID 120947710
1-(3-phenoxypropanoyl)-N-(2-piperidin-3-ylethyl)piperidine-3-carboxamide;hydrochloride
CID 119558659
N-(2-amino-2-methylpropyl)-1-(3-phenoxypropanoyl)piperidine-3-carboxamide
CID 119629786
N-methoxy-1-(3-phenoxypropanoyl)piperidine-3-carboxamide
CID 60562165
(3S)-N-[2-(cyclopropylamino)-2-oxoethyl]-1-(3-phenoxypropanoyl)piperidine-3-carboxamide
CID 52504687
N-[(2R)-2-(ethylamino)propyl]-1-(3-phenoxypropanoyl)piperidine-3-carboxamide
CID 120651023
2-[2-[[1-(3-phenoxypropanoyl)piperidine-3-carbonyl]amino]ethylsulfanyl]acetic acid
CID 119242294
cis-(1S,3R)-3-[[1-(3-phenoxypropanoyl)piperidine-3-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120674902
1-[3-(1,4-diazepane-1-carbonyl)piperidin-1-yl]-3-phenoxypropan-1-one;hydrochloride
CID 119417899
1-(3-phenoxypropanoyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]piperidine-3-carboxamide
CID 55965390
N-[(4-benzylmorpholin-2-yl)methyl]-1-(3-phenoxypropanoyl)piperidine-3-carboxamide
CID 55965874
N-[3-(4-methylpiperazin-1-yl)propyl]-1-(3-phenoxypropanoyl)piperidine-3-carboxamide
CID 60554234

Frequently Asked Questions

What is the IUPAC name of N-[(4-hydroxypyrrolidin-3-yl)methyl]-1-(3-phenoxypropanoyl)piperidine-3-carboxamide;hydrochloride?
The IUPAC name of N-[(4-hydroxypyrrolidin-3-yl)methyl]-1-(3-phenoxypropanoyl)piperidine-3-carboxamide;hydrochloride (CID 120945996) is N-[(4-hydroxypyrrolidin-3-yl)methyl]-1-(3-phenoxypropanoyl)piperidine-3-carboxamide;hydrochloride.
What is the SMILES notation for N-[(4-hydroxypyrrolidin-3-yl)methyl]-1-(3-phenoxypropanoyl)piperidine-3-carboxamide;hydrochloride?
The canonical SMILES for N-[(4-hydroxypyrrolidin-3-yl)methyl]-1-(3-phenoxypropanoyl)piperidine-3-carboxamide;hydrochloride is Cl.O=C(NCC1CNCC1O)C1CCCN(C(=O)CCOc2ccccc2)C1.
What is the InChIKey of N-[(4-hydroxypyrrolidin-3-yl)methyl]-1-(3-phenoxypropanoyl)piperidine-3-carboxamide;hydrochloride?
The InChIKey is CNUKUMRMMMXTFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O4.ClH/c24-18-13-21-11-16(18)12-22-20(26)15-5-4-9-23(14-15)19(25)8-10-27-17-6-2-1-3-7-17;/h1-3,6-7,15-16,18,21,24H,4-5,8-14H2,(H,22,26);1H.
What are the key properties of N-[(4-hydroxypyrrolidin-3-yl)methyl]-1-(3-phenoxypropanoyl)piperidine-3-carboxamide;hydrochloride?
N-[(4-hydroxypyrrolidin-3-yl)methyl]-1-(3-phenoxypropanoyl)piperidine-3-carboxamide;hydrochloride has a molecular weight of 411.93 g/mol, XLogP of 0.81, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-hydroxypyrrolidin-3-yl)methyl]-1-(3-phenoxypropanoyl)piperidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 120945996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).