1-[4-(piperidin-1-ylmethyl)piperidin-1-yl]-3-pyrrol-1-ylpropan-1-one

C18H29N3O — CID 56861744

IUPAC1-[4-(piperidin-1-ylmethyl)piperidin-1-yl]-3-pyrrol-1-ylpropan-1-one
SMILESO=C(CCn1cccc1)N1CCC(CN2CCCCC2)CC1
InChIInChI=1S/C18H29N3O/c22-18(8-13-19-9-4-5-10-19)21-14-6-17(7-15-21)16-20-11-2-1-3-12-20/h4-5,9-10,17H,1-3,6-8,11-16H2
InChIKeyGEFXTIMRSCOVBA-UHFFFAOYSA-N
MW303.45 g/mol
LogP2.60
Rot. Bonds5

About 1-[4-(piperidin-1-ylmethyl)piperidin-1-yl]-3-pyrrol-1-ylpropan-1-one

1-[4-(piperidin-1-ylmethyl)piperidin-1-yl]-3-pyrrol-1-ylpropan-1-one (PubChem CID 56861744) has the molecular formula C18H29N3O and a molecular weight of 303.45 g/mol. Its IUPAC name is 1-[4-(piperidin-1-ylmethyl)piperidin-1-yl]-3-pyrrol-1-ylpropan-1-one.

Molecular Properties

Compound Name1-[4-(piperidin-1-ylmethyl)piperidin-1-yl]-3-pyrrol-1-ylpropan-1-one
PubChem CID56861744
Molecular FormulaC18H29N3O
Molecular Weight303.45 g/mol
Exact Mass303.23
IUPAC Name1-[4-(piperidin-1-ylmethyl)piperidin-1-yl]-3-pyrrol-1-ylpropan-1-one
SMILESO=C(CCn1cccc1)N1CCC(CN2CCCCC2)CC1
InChIInChI=1S/C18H29N3O/c22-18(8-13-19-9-4-5-10-19)21-14-6-17(7-15-21)16-20-11-2-1-3-12-20/h4-5,9-10,17H,1-3,6-8,11-16H2
InChIKeyGEFXTIMRSCOVBA-UHFFFAOYSA-N
XLogP2.60
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-piperazin-1-yl-3-pyrrol-1-ylpropan-1-one
CID 82507429
2-bromo-2-methyl-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one
CID 114328312
4-(pyrrolidin-1-ylmethyl)piperidine-1-carboxamide
CID 61059386
ethyl 4-(3-pyrrol-1-ylpropanoyl)piperazine-1-carboxylate
CID 46343129
1,3-bis(azepan-1-yl)propan-1-one
CID 109033498
3-[4-(cyclopropylmethyl)piperazin-1-yl]-1-piperazin-1-ylpropan-1-one
CID 62543259
2-[3-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 110284700
1-[3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one
CID 156603706
cyclopropyl-[4-(pyrrolidin-1-ylmethyl)azepan-1-yl]methanone
CID 91919810
1-(4-benzylpiperazin-1-yl)-3-pyrrol-1-ylpropan-1-one
CID 46343141
2-(2-methoxyanilino)-1-[4-(piperidin-1-ylmethyl)piperidin-1-yl]ethanone
CID 22677899
1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-2-phenylethanone
CID 55955450

Frequently Asked Questions

What is the IUPAC name of 1-[4-(piperidin-1-ylmethyl)piperidin-1-yl]-3-pyrrol-1-ylpropan-1-one?
The IUPAC name of 1-[4-(piperidin-1-ylmethyl)piperidin-1-yl]-3-pyrrol-1-ylpropan-1-one (CID 56861744) is 1-[4-(piperidin-1-ylmethyl)piperidin-1-yl]-3-pyrrol-1-ylpropan-1-one.
What is the SMILES notation for 1-[4-(piperidin-1-ylmethyl)piperidin-1-yl]-3-pyrrol-1-ylpropan-1-one?
The canonical SMILES for 1-[4-(piperidin-1-ylmethyl)piperidin-1-yl]-3-pyrrol-1-ylpropan-1-one is O=C(CCn1cccc1)N1CCC(CN2CCCCC2)CC1.
What is the InChIKey of 1-[4-(piperidin-1-ylmethyl)piperidin-1-yl]-3-pyrrol-1-ylpropan-1-one?
The InChIKey is GEFXTIMRSCOVBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O/c22-18(8-13-19-9-4-5-10-19)21-14-6-17(7-15-21)16-20-11-2-1-3-12-20/h4-5,9-10,17H,1-3,6-8,11-16H2.
What are the key properties of 1-[4-(piperidin-1-ylmethyl)piperidin-1-yl]-3-pyrrol-1-ylpropan-1-one?
1-[4-(piperidin-1-ylmethyl)piperidin-1-yl]-3-pyrrol-1-ylpropan-1-one has a molecular weight of 303.45 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(piperidin-1-ylmethyl)piperidin-1-yl]-3-pyrrol-1-ylpropan-1-one is sourced from PubChem (CID 56861744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).