2-[bis(2-chloroethyl)amino]-1-piperidin-1-ylpropan-1-one

C12H22Cl2N2O — CID 3064207

IUPAC2-[bis(2-chloroethyl)amino]-1-piperidin-1-ylpropan-1-one
SMILESCC(C(=O)N1CCCCC1)N(CCCl)CCCl
InChIInChI=1S/C12H22Cl2N2O/c1-11(15(9-5-13)10-6-14)12(17)16-7-3-2-4-8-16/h11H,2-10H2,1H3
InChIKeyRBGXJYMPGWWBPP-UHFFFAOYSA-N
MW281.23 g/mol
LogP2.17
Rot. Bonds6

About 2-[bis(2-chloroethyl)amino]-1-piperidin-1-ylpropan-1-one

2-[bis(2-chloroethyl)amino]-1-piperidin-1-ylpropan-1-one (PubChem CID 3064207) has the molecular formula C12H22Cl2N2O and a molecular weight of 281.23 g/mol. Its IUPAC name is 2-[bis(2-chloroethyl)amino]-1-piperidin-1-ylpropan-1-one.

Molecular Properties

Compound Name2-[bis(2-chloroethyl)amino]-1-piperidin-1-ylpropan-1-one
PubChem CID3064207
Molecular FormulaC12H22Cl2N2O
Molecular Weight281.23 g/mol
Exact Mass280.11
IUPAC Name2-[bis(2-chloroethyl)amino]-1-piperidin-1-ylpropan-1-one
SMILESCC(C(=O)N1CCCCC1)N(CCCl)CCCl
InChIInChI=1S/C12H22Cl2N2O/c1-11(15(9-5-13)10-6-14)12(17)16-7-3-2-4-8-16/h11H,2-10H2,1H3
InChIKeyRBGXJYMPGWWBPP-UHFFFAOYSA-N
XLogP2.17
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.23
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[bis(2-chloroethyl)amino]-1-morpholin-4-ylpropan-1-one
CID 121221521
3-[[1-(azepan-1-yl)-1-oxopropan-2-yl]-ethylamino]propanoic acid
CID 61010652
2-[3-aminopropyl(ethyl)amino]-1-pyrrolidin-1-ylpropan-1-one
CID 43137255
2-[2-hydroxyethyl(methyl)amino]-1-piperidin-1-ylpropan-1-one
CID 60683953
2-[(3-amino-2-methylpropyl)-ethylamino]-1-(azepan-1-yl)propan-1-one
CID 54987810
2-[2-aminoethyl(propan-2-yl)amino]-1-(azepan-1-yl)propan-1-one
CID 61350499
2-[[1-(azepan-1-yl)-1-oxopropan-2-yl]-prop-2-enylamino]acetic acid
CID 79276444
1-(azocan-1-yl)-2-methylpropan-1-one
CID 17164385
2-[(3-amino-2,2-dimethylpropyl)-propylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 79662316
4-[[1-(azepan-1-yl)-1-oxopropan-2-yl]-methylamino]butanoic acid
CID 55005650
N,N-dimethyl-2-[methyl-(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]acetamide
CID 78809290
2-[cyclopropylmethyl-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]acetic acid
CID 43656828

Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-chloroethyl)amino]-1-piperidin-1-ylpropan-1-one?
The IUPAC name of 2-[bis(2-chloroethyl)amino]-1-piperidin-1-ylpropan-1-one (CID 3064207) is 2-[bis(2-chloroethyl)amino]-1-piperidin-1-ylpropan-1-one.
What is the SMILES notation for 2-[bis(2-chloroethyl)amino]-1-piperidin-1-ylpropan-1-one?
The canonical SMILES for 2-[bis(2-chloroethyl)amino]-1-piperidin-1-ylpropan-1-one is CC(C(=O)N1CCCCC1)N(CCCl)CCCl.
What is the InChIKey of 2-[bis(2-chloroethyl)amino]-1-piperidin-1-ylpropan-1-one?
The InChIKey is RBGXJYMPGWWBPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22Cl2N2O/c1-11(15(9-5-13)10-6-14)12(17)16-7-3-2-4-8-16/h11H,2-10H2,1H3.
What are the key properties of 2-[bis(2-chloroethyl)amino]-1-piperidin-1-ylpropan-1-one?
2-[bis(2-chloroethyl)amino]-1-piperidin-1-ylpropan-1-one has a molecular weight of 281.23 g/mol, XLogP of 2.17, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-chloroethyl)amino]-1-piperidin-1-ylpropan-1-one is sourced from PubChem (CID 3064207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).