2-[[4-(dimethylamino)-4-phenylcyclohexyl]amino]-3-(1H-indol-3-yl)propanamide;dihydrochloride

C25H34Cl2N4O — CID 68785177

IUPAC2-[[4-(dimethylamino)-4-phenylcyclohexyl]amino]-3-(1H-indol-3-yl)propanamide;dihydrochloride
SMILESCN(C)C1(c2ccccc2)CCC(NC(Cc2c[nH]c3ccccc23)C(N)=O)CC1.Cl.Cl
InChIInChI=1S/C25H32N4O.2ClH/c1-29(2)25(19-8-4-3-5-9-19)14-12-20(13-15-25)28-23(24(26)30)16-18-17-27-22-11-7-6-10-21(18)22;;/h3-11,17,20,23,27-28H,12-16H2,1-2H3,(H2,26,30);2*1H
InChIKeyVWMBRHUENBIFJR-UHFFFAOYSA-N
MW477.48 g/mol
LogP4.40
Rot. Bonds7

About 2-[[4-(dimethylamino)-4-phenylcyclohexyl]amino]-3-(1H-indol-3-yl)propanamide;dihydrochloride

2-[[4-(dimethylamino)-4-phenylcyclohexyl]amino]-3-(1H-indol-3-yl)propanamide;dihydrochloride (PubChem CID 68785177) has the molecular formula C25H34Cl2N4O and a molecular weight of 477.48 g/mol. Its IUPAC name is 2-[[4-(dimethylamino)-4-phenylcyclohexyl]amino]-3-(1H-indol-3-yl)propanamide;dihydrochloride.

Molecular Properties

Compound Name2-[[4-(dimethylamino)-4-phenylcyclohexyl]amino]-3-(1H-indol-3-yl)propanamide;dihydrochloride
PubChem CID68785177
Molecular FormulaC25H34Cl2N4O
Molecular Weight477.48 g/mol
Exact Mass476.21
IUPAC Name2-[[4-(dimethylamino)-4-phenylcyclohexyl]amino]-3-(1H-indol-3-yl)propanamide;dihydrochloride
SMILESCN(C)C1(c2ccccc2)CCC(NC(Cc2c[nH]c3ccccc23)C(N)=O)CC1.Cl.Cl
InChIInChI=1S/C25H32N4O.2ClH/c1-29(2)25(19-8-4-3-5-9-19)14-12-20(13-15-25)28-23(24(26)30)16-18-17-27-22-11-7-6-10-21(18)22;;/h3-11,17,20,23,27-28H,12-16H2,1-2H3,(H2,26,30);2*1H
InChIKeyVWMBRHUENBIFJR-UHFFFAOYSA-N
XLogP4.40
TPSA74.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.48
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(cyclopentylamino)-3-(1H-indol-3-yl)propanamide
CID 91153843
2-(cyclopropylamino)-3-(1H-indol-3-yl)propanoic acid
CID 68626670
1-[4-(dimethylamino)-4-phenylcyclohexyl]-3-[1-(1H-indol-3-yl)propan-2-yl]thiourea
CID 86601794
4-N-[2-(1H-indol-3-yl)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1-N,1-N-dimethyl-1-phenylcyclohexane-1,4-diamine
CID 71221333
2-[[2-[4-(dimethylamino)-4-phenylcyclohexyl]acetyl]amino]-4-(1H-indol-3-yl)butanoic acid
CID 90969466
1-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]-3-[2-(1H-indol-3-yl)ethyl]-1-sulfanylurea
CID 87738701
N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methylpentanamide
CID 129132728
5-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 166842954
(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanamide
CID 15923665
2-(2-ethylbutylamino)-3-(1H-indol-3-yl)propanamide
CID 175938556
methyl (2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoate
CID 10988127
(2S)-2-[(1-carbamoylcyclohexyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 174607016

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(dimethylamino)-4-phenylcyclohexyl]amino]-3-(1H-indol-3-yl)propanamide;dihydrochloride?
The IUPAC name of 2-[[4-(dimethylamino)-4-phenylcyclohexyl]amino]-3-(1H-indol-3-yl)propanamide;dihydrochloride (CID 68785177) is 2-[[4-(dimethylamino)-4-phenylcyclohexyl]amino]-3-(1H-indol-3-yl)propanamide;dihydrochloride.
What is the SMILES notation for 2-[[4-(dimethylamino)-4-phenylcyclohexyl]amino]-3-(1H-indol-3-yl)propanamide;dihydrochloride?
The canonical SMILES for 2-[[4-(dimethylamino)-4-phenylcyclohexyl]amino]-3-(1H-indol-3-yl)propanamide;dihydrochloride is CN(C)C1(c2ccccc2)CCC(NC(Cc2c[nH]c3ccccc23)C(N)=O)CC1.Cl.Cl.
What is the InChIKey of 2-[[4-(dimethylamino)-4-phenylcyclohexyl]amino]-3-(1H-indol-3-yl)propanamide;dihydrochloride?
The InChIKey is VWMBRHUENBIFJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O.2ClH/c1-29(2)25(19-8-4-3-5-9-19)14-12-20(13-15-25)28-23(24(26)30)16-18-17-27-22-11-7-6-10-21(18)22;;/h3-11,17,20,23,27-28H,12-16H2,1-2H3,(H2,26,30);2*1H.
What are the key properties of 2-[[4-(dimethylamino)-4-phenylcyclohexyl]amino]-3-(1H-indol-3-yl)propanamide;dihydrochloride?
2-[[4-(dimethylamino)-4-phenylcyclohexyl]amino]-3-(1H-indol-3-yl)propanamide;dihydrochloride has a molecular weight of 477.48 g/mol, XLogP of 4.40, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(dimethylamino)-4-phenylcyclohexyl]amino]-3-(1H-indol-3-yl)propanamide;dihydrochloride is sourced from PubChem (CID 68785177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).