(2S)-2-[3-(dimethylamino)propylamino]-1-[(2S)-2-methylpiperidin-1-yl]propan-1-one

C14H29N3O — CID 7437376

IUPAC(2S)-2-[3-(dimethylamino)propylamino]-1-[(2S)-2-methylpiperidin-1-yl]propan-1-one
SMILESC[C@H](NCCCN(C)C)C(=O)N1CCCC[C@@H]1C
InChIInChI=1S/C14H29N3O/c1-12-8-5-6-11-17(12)14(18)13(2)15-9-7-10-16(3)4/h12-13,15H,5-11H2,1-4H3/t12-,13-/m0/s1
InChIKeyMNFVVDCATODWRQ-STQMWFEESA-N
MW255.41 g/mol
LogP1.32
Rot. Bonds6

About (2S)-2-[3-(dimethylamino)propylamino]-1-[(2S)-2-methylpiperidin-1-yl]propan-1-one

(2S)-2-[3-(dimethylamino)propylamino]-1-[(2S)-2-methylpiperidin-1-yl]propan-1-one (PubChem CID 7437376) has the molecular formula C14H29N3O and a molecular weight of 255.41 g/mol. Its IUPAC name is (2S)-2-[3-(dimethylamino)propylamino]-1-[(2S)-2-methylpiperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-[3-(dimethylamino)propylamino]-1-[(2S)-2-methylpiperidin-1-yl]propan-1-one
PubChem CID7437376
Molecular FormulaC14H29N3O
Molecular Weight255.41 g/mol
Exact Mass255.23
IUPAC Name(2S)-2-[3-(dimethylamino)propylamino]-1-[(2S)-2-methylpiperidin-1-yl]propan-1-one
SMILESC[C@H](NCCCN(C)C)C(=O)N1CCCC[C@@H]1C
InChIInChI=1S/C14H29N3O/c1-12-8-5-6-11-17(12)14(18)13(2)15-9-7-10-16(3)4/h12-13,15H,5-11H2,1-4H3/t12-,13-/m0/s1
InChIKeyMNFVVDCATODWRQ-STQMWFEESA-N
XLogP1.32
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.41
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[3-(dimethylamino)propylamino]-1-(2,6-dimethylpiperidin-1-yl)propan-1-one;oxalic acid
CID 175652973
1-[(2R)-1-[(2S)-2-methylpiperidin-1-yl]-1-oxopropan-2-yl]-3-propylurea
CID 95339356
1-[2-(diethylsulfamoylamino)propanoyl]-2-methylpiperidine
CID 51108067
2-[3-(2-methylpiperidin-1-yl)propylamino]-1-piperidin-1-ylpropan-1-one
CID 43085200
N,N-dimethyl-2-[3-(2-methylpiperidin-1-yl)propylamino]propanamide
CID 43086437
2-hydroxy-1-(2-methylpiperidin-1-yl)propan-1-one
CID 86060636
1-cyclopropyl-3-[(2R)-1-[(2R)-2-methylpiperidin-1-yl]-1-oxopropan-2-yl]urea
CID 95285970
1-[(2R)-1-[(2S)-2-methylpiperidin-1-yl]-1-oxopropan-2-yl]-3-(3-methylsulfonylpropyl)urea
CID 95292527
1-[(2S)-1-[(2S)-2-methylpiperidin-1-yl]-1-oxopropan-2-yl]-3-prop-2-ynylurea
CID 95334528
2-(methylamino)-N-[1-(2-methylpyrrolidin-1-yl)-1-oxopropan-2-yl]propanamide
CID 123953640
methyl N-[(2S)-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 145019420
2,2-dichloro-1-(2-methylpiperidin-1-yl)ethanone
CID 3528857

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(dimethylamino)propylamino]-1-[(2S)-2-methylpiperidin-1-yl]propan-1-one?
The IUPAC name of (2S)-2-[3-(dimethylamino)propylamino]-1-[(2S)-2-methylpiperidin-1-yl]propan-1-one (CID 7437376) is (2S)-2-[3-(dimethylamino)propylamino]-1-[(2S)-2-methylpiperidin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-[3-(dimethylamino)propylamino]-1-[(2S)-2-methylpiperidin-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-[3-(dimethylamino)propylamino]-1-[(2S)-2-methylpiperidin-1-yl]propan-1-one is C[C@H](NCCCN(C)C)C(=O)N1CCCC[C@@H]1C.
What is the InChIKey of (2S)-2-[3-(dimethylamino)propylamino]-1-[(2S)-2-methylpiperidin-1-yl]propan-1-one?
The InChIKey is MNFVVDCATODWRQ-STQMWFEESA-N. The full InChI is InChI=1S/C14H29N3O/c1-12-8-5-6-11-17(12)14(18)13(2)15-9-7-10-16(3)4/h12-13,15H,5-11H2,1-4H3/t12-,13-/m0/s1.
What are the key properties of (2S)-2-[3-(dimethylamino)propylamino]-1-[(2S)-2-methylpiperidin-1-yl]propan-1-one?
(2S)-2-[3-(dimethylamino)propylamino]-1-[(2S)-2-methylpiperidin-1-yl]propan-1-one has a molecular weight of 255.41 g/mol, XLogP of 1.32, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(dimethylamino)propylamino]-1-[(2S)-2-methylpiperidin-1-yl]propan-1-one is sourced from PubChem (CID 7437376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).