N-[1-[4-(1-ethylpiperidin-3-yl)oxyphenyl]ethyl]-N',N'-dimethylethane-1,2-diamine;prop-1-ene

C22H39N3O — CID 142171824

IUPACN-[1-[4-(1-ethylpiperidin-3-yl)oxyphenyl]ethyl]-N',N'-dimethylethane-1,2-diamine;prop-1-ene
SMILESC=CC.CCN1CCCC(Oc2ccc(C(C)NCCN(C)C)cc2)C1
InChIInChI=1S/C19H33N3O.C3H6/c1-5-22-13-6-7-19(15-22)23-18-10-8-17(9-11-18)16(2)20-12-14-21(3)4;1-3-2/h8-11,16,19-20H,5-7,12-15H2,1-4H3;3H,1H2,2H3
InChIKeyDTKMNMFKJDTLSY-UHFFFAOYSA-N
MW361.57 g/mol
LogP3.95
Rot. Bonds8

About N-[1-[4-(1-ethylpiperidin-3-yl)oxyphenyl]ethyl]-N',N'-dimethylethane-1,2-diamine;prop-1-ene

N-[1-[4-(1-ethylpiperidin-3-yl)oxyphenyl]ethyl]-N',N'-dimethylethane-1,2-diamine;prop-1-ene (PubChem CID 142171824) has the molecular formula C22H39N3O and a molecular weight of 361.57 g/mol. Its IUPAC name is N-[1-[4-(1-ethylpiperidin-3-yl)oxyphenyl]ethyl]-N',N'-dimethylethane-1,2-diamine;prop-1-ene.

Molecular Properties

Compound NameN-[1-[4-(1-ethylpiperidin-3-yl)oxyphenyl]ethyl]-N',N'-dimethylethane-1,2-diamine;prop-1-ene
PubChem CID142171824
Molecular FormulaC22H39N3O
Molecular Weight361.57 g/mol
Exact Mass361.31
IUPAC NameN-[1-[4-(1-ethylpiperidin-3-yl)oxyphenyl]ethyl]-N',N'-dimethylethane-1,2-diamine;prop-1-ene
SMILESC=CC.CCN1CCCC(Oc2ccc(C(C)NCCN(C)C)cc2)C1
InChIInChI=1S/C19H33N3O.C3H6/c1-5-22-13-6-7-19(15-22)23-18-10-8-17(9-11-18)16(2)20-12-14-21(3)4;1-3-2/h8-11,16,19-20H,5-7,12-15H2,1-4H3;3H,1H2,2H3
InChIKeyDTKMNMFKJDTLSY-UHFFFAOYSA-N
XLogP3.95
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.57
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(1-ethylpiperidin-3-yl)oxyphenyl]ethyl]-N',N'-dimethylethane-1,2-diamine;prop-1-ene?
The IUPAC name of N-[1-[4-(1-ethylpiperidin-3-yl)oxyphenyl]ethyl]-N',N'-dimethylethane-1,2-diamine;prop-1-ene (CID 142171824) is N-[1-[4-(1-ethylpiperidin-3-yl)oxyphenyl]ethyl]-N',N'-dimethylethane-1,2-diamine;prop-1-ene.
What is the SMILES notation for N-[1-[4-(1-ethylpiperidin-3-yl)oxyphenyl]ethyl]-N',N'-dimethylethane-1,2-diamine;prop-1-ene?
The canonical SMILES for N-[1-[4-(1-ethylpiperidin-3-yl)oxyphenyl]ethyl]-N',N'-dimethylethane-1,2-diamine;prop-1-ene is C=CC.CCN1CCCC(Oc2ccc(C(C)NCCN(C)C)cc2)C1.
What is the InChIKey of N-[1-[4-(1-ethylpiperidin-3-yl)oxyphenyl]ethyl]-N',N'-dimethylethane-1,2-diamine;prop-1-ene?
The InChIKey is DTKMNMFKJDTLSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N3O.C3H6/c1-5-22-13-6-7-19(15-22)23-18-10-8-17(9-11-18)16(2)20-12-14-21(3)4;1-3-2/h8-11,16,19-20H,5-7,12-15H2,1-4H3;3H,1H2,2H3.
What are the key properties of N-[1-[4-(1-ethylpiperidin-3-yl)oxyphenyl]ethyl]-N',N'-dimethylethane-1,2-diamine;prop-1-ene?
N-[1-[4-(1-ethylpiperidin-3-yl)oxyphenyl]ethyl]-N',N'-dimethylethane-1,2-diamine;prop-1-ene has a molecular weight of 361.57 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(1-ethylpiperidin-3-yl)oxyphenyl]ethyl]-N',N'-dimethylethane-1,2-diamine;prop-1-ene is sourced from PubChem (CID 142171824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).