N'-[2-(dimethylamino)ethyl]-N,N-dimethyl-N'-(3-phenylindol-1-yl)ethane-1,2-diamine;hydrate;dihydrochloride

C22H34Cl2N4O — CID 23622822

IUPACN'-[2-(dimethylamino)ethyl]-N,N-dimethyl-N'-(3-phenylindol-1-yl)ethane-1,2-diamine;hydrate;dihydrochloride
SMILESCN(C)CCN(CCN(C)C)n1cc(-c2ccccc2)c2ccccc21.Cl.Cl.O
InChIInChI=1S/C22H30N4.2ClH.H2O/c1-23(2)14-16-25(17-15-24(3)4)26-18-21(19-10-6-5-7-11-19)20-12-8-9-13-22(20)26;;;/h5-13,18H,14-17H2,1-4H3;2*1H;1H2
InChIKeyDQMZCXRILYKHAF-UHFFFAOYSA-N
MW441.45 g/mol
LogP3.39
Rot. Bonds8

About N'-[2-(dimethylamino)ethyl]-N,N-dimethyl-N'-(3-phenylindol-1-yl)ethane-1,2-diamine;hydrate;dihydrochloride

N'-[2-(dimethylamino)ethyl]-N,N-dimethyl-N'-(3-phenylindol-1-yl)ethane-1,2-diamine;hydrate;dihydrochloride (PubChem CID 23622822) has the molecular formula C22H34Cl2N4O and a molecular weight of 441.45 g/mol. Its IUPAC name is N'-[2-(dimethylamino)ethyl]-N,N-dimethyl-N'-(3-phenylindol-1-yl)ethane-1,2-diamine;hydrate;dihydrochloride.

Molecular Properties

Compound NameN'-[2-(dimethylamino)ethyl]-N,N-dimethyl-N'-(3-phenylindol-1-yl)ethane-1,2-diamine;hydrate;dihydrochloride
PubChem CID23622822
Molecular FormulaC22H34Cl2N4O
Molecular Weight441.45 g/mol
Exact Mass440.21
IUPAC NameN'-[2-(dimethylamino)ethyl]-N,N-dimethyl-N'-(3-phenylindol-1-yl)ethane-1,2-diamine;hydrate;dihydrochloride
SMILESCN(C)CCN(CCN(C)C)n1cc(-c2ccccc2)c2ccccc21.Cl.Cl.O
InChIInChI=1S/C22H30N4.2ClH.H2O/c1-23(2)14-16-25(17-15-24(3)4)26-18-21(19-10-6-5-7-11-19)20-12-8-9-13-22(20)26;;;/h5-13,18H,14-17H2,1-4H3;2*1H;1H2
InChIKeyDQMZCXRILYKHAF-UHFFFAOYSA-N
XLogP3.39
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.45
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N'-[2-(dimethylamino)ethyl]-N,N-dimethyl-N'-(3-phenylindol-1-yl)ethane-1,2-diamine;dihydrochloride
CID 131884547
N,N-dimethyl-2-(3-phenylindazol-1-yl)ethanamine;hydrochloride
CID 12819464
ethyl 3-phenylindole-1-carboxylate
CID 69433290
3-(3-phenylindol-1-yl)propan-1-amine
CID 15134122
1-(3-phenylindol-1-yl)propan-2-amine
CID 154276065
1-[3-(dimethylamino)propyl]indol-3-amine
CID 70997307
3-phenyl-1-[2-[(E)-prop-1-enoxy]ethyl]indole
CID 134842217
2-[2-(dimethylamino)ethyl]-4-phenyl-1H-pyrazol-5-one;dihydrochloride
CID 67461306
10-[2-(dimethylamino)ethyl]acridin-9-one
CID 3014731
3-[1-[3-(dimethylamino)propyl]indol-3-yl]-4-(3-hydroxypropoxy)-1-phenylpyrrole-2,5-dione
CID 69095471
2-(3,4-diphenylpyrazol-1-yl)-N,N-dimethylethanamine
CID 164680157
3-[1-[3-(dimethylamino)propyl]indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione;hydrochloride
CID 18780242

Frequently Asked Questions

What is the IUPAC name of N'-[2-(dimethylamino)ethyl]-N,N-dimethyl-N'-(3-phenylindol-1-yl)ethane-1,2-diamine;hydrate;dihydrochloride?
The IUPAC name of N'-[2-(dimethylamino)ethyl]-N,N-dimethyl-N'-(3-phenylindol-1-yl)ethane-1,2-diamine;hydrate;dihydrochloride (CID 23622822) is N'-[2-(dimethylamino)ethyl]-N,N-dimethyl-N'-(3-phenylindol-1-yl)ethane-1,2-diamine;hydrate;dihydrochloride.
What is the SMILES notation for N'-[2-(dimethylamino)ethyl]-N,N-dimethyl-N'-(3-phenylindol-1-yl)ethane-1,2-diamine;hydrate;dihydrochloride?
The canonical SMILES for N'-[2-(dimethylamino)ethyl]-N,N-dimethyl-N'-(3-phenylindol-1-yl)ethane-1,2-diamine;hydrate;dihydrochloride is CN(C)CCN(CCN(C)C)n1cc(-c2ccccc2)c2ccccc21.Cl.Cl.O.
What is the InChIKey of N'-[2-(dimethylamino)ethyl]-N,N-dimethyl-N'-(3-phenylindol-1-yl)ethane-1,2-diamine;hydrate;dihydrochloride?
The InChIKey is DQMZCXRILYKHAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4.2ClH.H2O/c1-23(2)14-16-25(17-15-24(3)4)26-18-21(19-10-6-5-7-11-19)20-12-8-9-13-22(20)26;;;/h5-13,18H,14-17H2,1-4H3;2*1H;1H2.
What are the key properties of N'-[2-(dimethylamino)ethyl]-N,N-dimethyl-N'-(3-phenylindol-1-yl)ethane-1,2-diamine;hydrate;dihydrochloride?
N'-[2-(dimethylamino)ethyl]-N,N-dimethyl-N'-(3-phenylindol-1-yl)ethane-1,2-diamine;hydrate;dihydrochloride has a molecular weight of 441.45 g/mol, XLogP of 3.39, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(dimethylamino)ethyl]-N,N-dimethyl-N'-(3-phenylindol-1-yl)ethane-1,2-diamine;hydrate;dihydrochloride is sourced from PubChem (CID 23622822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).