3-[(2-amino-2-cyclohexylethyl)-[3-(butylamino)-2-hydroxy-3-oxopropyl]amino]-N-butyl-2-hydroxypropanamide;dihydrochloride

C22H46Cl2N4O4 — CID 70409761

IUPAC3-[(2-amino-2-cyclohexylethyl)-[3-(butylamino)-2-hydroxy-3-oxopropyl]amino]-N-butyl-2-hydroxypropanamide;dihydrochloride
SMILESCCCCNC(=O)C(O)CN(CC(O)C(=O)NCCCC)CC(N)C1CCCCC1.Cl.Cl
InChIInChI=1S/C22H44N4O4.2ClH/c1-3-5-12-24-21(29)19(27)15-26(14-18(23)17-10-8-7-9-11-17)16-20(28)22(30)25-13-6-4-2;;/h17-20,27-28H,3-16,23H2,1-2H3,(H,24,29)(H,25,30);2*1H
InChIKeyGEDXZZSPCUZRPY-UHFFFAOYSA-N
MW501.54 g/mol
LogP1.59
Rot. Bonds15

About 3-[(2-amino-2-cyclohexylethyl)-[3-(butylamino)-2-hydroxy-3-oxopropyl]amino]-N-butyl-2-hydroxypropanamide;dihydrochloride

3-[(2-amino-2-cyclohexylethyl)-[3-(butylamino)-2-hydroxy-3-oxopropyl]amino]-N-butyl-2-hydroxypropanamide;dihydrochloride (PubChem CID 70409761) has the molecular formula C22H46Cl2N4O4 and a molecular weight of 501.54 g/mol. Its IUPAC name is 3-[(2-amino-2-cyclohexylethyl)-[3-(butylamino)-2-hydroxy-3-oxopropyl]amino]-N-butyl-2-hydroxypropanamide;dihydrochloride.

Molecular Properties

Compound Name3-[(2-amino-2-cyclohexylethyl)-[3-(butylamino)-2-hydroxy-3-oxopropyl]amino]-N-butyl-2-hydroxypropanamide;dihydrochloride
PubChem CID70409761
Molecular FormulaC22H46Cl2N4O4
Molecular Weight501.54 g/mol
Exact Mass500.29
IUPAC Name3-[(2-amino-2-cyclohexylethyl)-[3-(butylamino)-2-hydroxy-3-oxopropyl]amino]-N-butyl-2-hydroxypropanamide;dihydrochloride
SMILESCCCCNC(=O)C(O)CN(CC(O)C(=O)NCCCC)CC(N)C1CCCCC1.Cl.Cl
InChIInChI=1S/C22H44N4O4.2ClH/c1-3-5-12-24-21(29)19(27)15-26(14-18(23)17-10-8-7-9-11-17)16-20(28)22(30)25-13-6-4-2;;/h17-20,27-28H,3-16,23H2,1-2H3,(H,24,29)(H,25,30);2*1H
InChIKeyGEDXZZSPCUZRPY-UHFFFAOYSA-N
XLogP1.59
TPSA127.92 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.54
LogP ≤ 51.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[(2-amino-2-cyclohexylethyl)-[3-(butylamino)-2-hydroxy-3-oxopropyl]amino]-N-butyl-2-hydroxypropanamide;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-butyl-2-cyclopentylpropanamide
CID 173178636
2-[[(1R)-1-cycloheptylethyl]amino]-N-pentylpropanamide
CID 81392391
3-[[4-[bis[3-(dodecylamino)-2-hydroxy-3-oxopropyl]amino]cyclohexyl]-[3-(dodecylamino)-2-hydroxy-3-oxopropyl]amino]-N-dodecyl-2-hydroxypropanamide
CID 176741173
(2S,4S)-5-amino-N-butyl-6-cyclohexyl-4-hydroxy-2-propan-2-ylhexanamide
CID 58964067
N-butyl-2-[[(1R)-1-cyclohexylethyl]amino]acetamide
CID 81384625
N-butyl-2-[(2-hydroxycyclohexyl)-methylamino]propanamide
CID 102636333
(2S)-2-amino-N-butylpropan(15N)amide
CID 158456310
(2S)-2-amino-N-butyl(113C)propanamide
CID 157365112
1-cyclohexyl-N',N'-bis(3-methylbutyl)ethane-1,2-diamine
CID 107869689
2-(butylamino)-N-cyclopentylpropanamide
CID 43083458
2-[2-(aminomethyl)azepan-1-yl]-N-butylpropanamide
CID 116640561
3-[3-[4-[3-[bis[3-(decylamino)-2-hydroxy-3-oxopropyl]amino]propyl]piperazin-1-yl]propyl-[3-(decylamino)-2-hydroxy-3-oxopropyl]amino]-N-decyl-2-hydroxypropanamide
CID 176741157

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-2-cyclohexylethyl)-[3-(butylamino)-2-hydroxy-3-oxopropyl]amino]-N-butyl-2-hydroxypropanamide;dihydrochloride?
The IUPAC name of 3-[(2-amino-2-cyclohexylethyl)-[3-(butylamino)-2-hydroxy-3-oxopropyl]amino]-N-butyl-2-hydroxypropanamide;dihydrochloride (CID 70409761) is 3-[(2-amino-2-cyclohexylethyl)-[3-(butylamino)-2-hydroxy-3-oxopropyl]amino]-N-butyl-2-hydroxypropanamide;dihydrochloride.
What is the SMILES notation for 3-[(2-amino-2-cyclohexylethyl)-[3-(butylamino)-2-hydroxy-3-oxopropyl]amino]-N-butyl-2-hydroxypropanamide;dihydrochloride?
The canonical SMILES for 3-[(2-amino-2-cyclohexylethyl)-[3-(butylamino)-2-hydroxy-3-oxopropyl]amino]-N-butyl-2-hydroxypropanamide;dihydrochloride is CCCCNC(=O)C(O)CN(CC(O)C(=O)NCCCC)CC(N)C1CCCCC1.Cl.Cl.
What is the InChIKey of 3-[(2-amino-2-cyclohexylethyl)-[3-(butylamino)-2-hydroxy-3-oxopropyl]amino]-N-butyl-2-hydroxypropanamide;dihydrochloride?
The InChIKey is GEDXZZSPCUZRPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44N4O4.2ClH/c1-3-5-12-24-21(29)19(27)15-26(14-18(23)17-10-8-7-9-11-17)16-20(28)22(30)25-13-6-4-2;;/h17-20,27-28H,3-16,23H2,1-2H3,(H,24,29)(H,25,30);2*1H.
What are the key properties of 3-[(2-amino-2-cyclohexylethyl)-[3-(butylamino)-2-hydroxy-3-oxopropyl]amino]-N-butyl-2-hydroxypropanamide;dihydrochloride?
3-[(2-amino-2-cyclohexylethyl)-[3-(butylamino)-2-hydroxy-3-oxopropyl]amino]-N-butyl-2-hydroxypropanamide;dihydrochloride has a molecular weight of 501.54 g/mol, XLogP of 1.59, 15 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-2-cyclohexylethyl)-[3-(butylamino)-2-hydroxy-3-oxopropyl]amino]-N-butyl-2-hydroxypropanamide;dihydrochloride is sourced from PubChem (CID 70409761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).