1-[4-(1-butylimidazol-2-yl)piperidin-1-yl]-3-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]propan-1-one

C21H37N5O — CID 97269439

IUPAC1-[4-(1-butylimidazol-2-yl)piperidin-1-yl]-3-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]propan-1-one
SMILESCCCCn1ccnc1C1CCN(C(=O)CCN(C)[C@H]2CCN(C)C2)CC1
InChIInChI=1S/C21H37N5O/c1-4-5-11-26-16-10-22-21(26)18-6-14-25(15-7-18)20(27)9-13-24(3)19-8-12-23(2)17-19/h10,16,18-19H,4-9,11-15,17H2,1-3H3/t19-/m0/s1
InChIKeyBBKUELGMFBADRX-IBGZPJMESA-N
MW375.56 g/mol
LogP2.42
Rot. Bonds8

About 1-[4-(1-butylimidazol-2-yl)piperidin-1-yl]-3-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]propan-1-one

1-[4-(1-butylimidazol-2-yl)piperidin-1-yl]-3-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]propan-1-one (PubChem CID 97269439) has the molecular formula C21H37N5O and a molecular weight of 375.56 g/mol. Its IUPAC name is 1-[4-(1-butylimidazol-2-yl)piperidin-1-yl]-3-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]propan-1-one.

Molecular Properties

Compound Name1-[4-(1-butylimidazol-2-yl)piperidin-1-yl]-3-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]propan-1-one
PubChem CID97269439
Molecular FormulaC21H37N5O
Molecular Weight375.56 g/mol
Exact Mass375.30
IUPAC Name1-[4-(1-butylimidazol-2-yl)piperidin-1-yl]-3-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]propan-1-one
SMILESCCCCn1ccnc1C1CCN(C(=O)CCN(C)[C@H]2CCN(C)C2)CC1
InChIInChI=1S/C21H37N5O/c1-4-5-11-26-16-10-22-21(26)18-6-14-25(15-7-18)20(27)9-13-24(3)19-8-12-23(2)17-19/h10,16,18-19H,4-9,11-15,17H2,1-3H3/t19-/m0/s1
InChIKeyBBKUELGMFBADRX-IBGZPJMESA-N
XLogP2.42
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.56
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(1-butylimidazol-2-yl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 72854193
1-[3-(1-butylimidazol-2-yl)piperidin-1-yl]-2-[cyclopentyl(methyl)amino]ethanone
CID 72897186
1-[4-(1-butylimidazol-2-yl)piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
CID 70781021
2-(azepan-1-yl)-1-[4-(1-butylimidazol-2-yl)piperidin-1-yl]ethanone
CID 72854261
[4-(1-butylimidazol-2-yl)piperidin-1-yl]-(2-methylphenyl)methanone
CID 72882305
[4-[1-[3-(dimethylamino)propyl]imidazol-2-yl]piperidin-1-yl]-(1-methylpiperidin-3-yl)methanone
CID 72940770
1-[(3R)-3-(1-butylimidazol-2-yl)piperidin-1-yl]-3-pyrrolidin-1-ylpropan-1-one
CID 97192324
1-[(3S)-3-(1-butylimidazol-2-yl)piperidin-1-yl]-3-piperidin-1-ylpropan-1-one
CID 97280885
1-[(3R)-3-(1-butylimidazol-2-yl)piperidin-1-yl]-3-(2-methylphenyl)propan-1-one
CID 97200732
3-[2-[4-(1-butylimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]-1,3-oxazolidin-2-one
CID 72859867
3-[methyl-[(3R)-1-methylpyrrolidin-3-yl]amino]-1-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]propan-1-one
CID 97150239
[(3R)-3-(1-butylimidazol-2-yl)piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone
CID 97200492

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-butylimidazol-2-yl)piperidin-1-yl]-3-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]propan-1-one?
The IUPAC name of 1-[4-(1-butylimidazol-2-yl)piperidin-1-yl]-3-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]propan-1-one (CID 97269439) is 1-[4-(1-butylimidazol-2-yl)piperidin-1-yl]-3-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]propan-1-one.
What is the SMILES notation for 1-[4-(1-butylimidazol-2-yl)piperidin-1-yl]-3-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]propan-1-one?
The canonical SMILES for 1-[4-(1-butylimidazol-2-yl)piperidin-1-yl]-3-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]propan-1-one is CCCCn1ccnc1C1CCN(C(=O)CCN(C)[C@H]2CCN(C)C2)CC1.
What is the InChIKey of 1-[4-(1-butylimidazol-2-yl)piperidin-1-yl]-3-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]propan-1-one?
The InChIKey is BBKUELGMFBADRX-IBGZPJMESA-N. The full InChI is InChI=1S/C21H37N5O/c1-4-5-11-26-16-10-22-21(26)18-6-14-25(15-7-18)20(27)9-13-24(3)19-8-12-23(2)17-19/h10,16,18-19H,4-9,11-15,17H2,1-3H3/t19-/m0/s1.
What are the key properties of 1-[4-(1-butylimidazol-2-yl)piperidin-1-yl]-3-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]propan-1-one?
1-[4-(1-butylimidazol-2-yl)piperidin-1-yl]-3-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]propan-1-one has a molecular weight of 375.56 g/mol, XLogP of 2.42, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-butylimidazol-2-yl)piperidin-1-yl]-3-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]propan-1-one is sourced from PubChem (CID 97269439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).