[4-[[[(3S)-piperidin-3-yl]amino]methyl]phenyl]-pyrrolidin-1-ylmethanone

C17H25N3O — CID 95388370

IUPAC[4-[[[(3S)-piperidin-3-yl]amino]methyl]phenyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1ccc(CN[C@H]2CCCNC2)cc1)N1CCCC1
InChIInChI=1S/C17H25N3O/c21-17(20-10-1-2-11-20)15-7-5-14(6-8-15)12-19-16-4-3-9-18-13-16/h5-8,16,18-19H,1-4,9-13H2/t16-/m0/s1
InChIKeyWRWFNNINSCENTH-INIZCTEOSA-N
MW287.41 g/mol
LogP1.76
Rot. Bonds4

About [4-[[[(3S)-piperidin-3-yl]amino]methyl]phenyl]-pyrrolidin-1-ylmethanone

[4-[[[(3S)-piperidin-3-yl]amino]methyl]phenyl]-pyrrolidin-1-ylmethanone (PubChem CID 95388370) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is [4-[[[(3S)-piperidin-3-yl]amino]methyl]phenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-[[[(3S)-piperidin-3-yl]amino]methyl]phenyl]-pyrrolidin-1-ylmethanone
PubChem CID95388370
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC Name[4-[[[(3S)-piperidin-3-yl]amino]methyl]phenyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1ccc(CN[C@H]2CCCNC2)cc1)N1CCCC1
InChIInChI=1S/C17H25N3O/c21-17(20-10-1-2-11-20)15-7-5-14(6-8-15)12-19-16-4-3-9-18-13-16/h5-8,16,18-19H,1-4,9-13H2/t16-/m0/s1
InChIKeyWRWFNNINSCENTH-INIZCTEOSA-N
XLogP1.76
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[[[(1S)-3,3-dimethylcyclohexyl]amino]methyl]phenyl]-pyrrolidin-1-ylmethanone
CID 95216256
N-[[4-(methylsulfonylmethyl)phenyl]methyl]piperidin-3-amine
CID 138001952
N-[[4-(piperazine-1-carbonyl)phenyl]methyl]cyclohexanecarboxamide
CID 39162933
(3R)-N-(pyridin-4-ylmethyl)piperidin-3-amine;trihydrochloride
CID 53256507
[4-(piperidine-1-carbonyl)phenyl]methylurea
CID 51073375
N-[[4-(piperidine-1-carbonyl)phenyl]methyl]cyclopentanecarboxamide
CID 18119554
(4-methyl-1,4-diazepan-1-yl)-[4-(piperidin-3-ylmethyl)phenyl]methanone
CID 56887195
N-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]piperidine-3-carboxamide
CID 119305558
6-oxo-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]piperazine-2-carboxamide
CID 56867645
4-(acetamidomethyl)-N-piperidin-3-ylbenzamide
CID 119425557
N-[(6-bromo-3-pyridinyl)methyl]piperidin-3-amine
CID 71636466
2-cyclopentyl-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]acetamide
CID 18159694

Frequently Asked Questions

What is the IUPAC name of [4-[[[(3S)-piperidin-3-yl]amino]methyl]phenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-[[[(3S)-piperidin-3-yl]amino]methyl]phenyl]-pyrrolidin-1-ylmethanone (CID 95388370) is [4-[[[(3S)-piperidin-3-yl]amino]methyl]phenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-[[[(3S)-piperidin-3-yl]amino]methyl]phenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-[[[(3S)-piperidin-3-yl]amino]methyl]phenyl]-pyrrolidin-1-ylmethanone is O=C(c1ccc(CN[C@H]2CCCNC2)cc1)N1CCCC1.
What is the InChIKey of [4-[[[(3S)-piperidin-3-yl]amino]methyl]phenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is WRWFNNINSCENTH-INIZCTEOSA-N. The full InChI is InChI=1S/C17H25N3O/c21-17(20-10-1-2-11-20)15-7-5-14(6-8-15)12-19-16-4-3-9-18-13-16/h5-8,16,18-19H,1-4,9-13H2/t16-/m0/s1.
What are the key properties of [4-[[[(3S)-piperidin-3-yl]amino]methyl]phenyl]-pyrrolidin-1-ylmethanone?
[4-[[[(3S)-piperidin-3-yl]amino]methyl]phenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 287.41 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[(3S)-piperidin-3-yl]amino]methyl]phenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 95388370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).