[1-amino-2-[[4-[2-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]ethyl]benzoyl]-methylamino]propyl] N-methylcarbamate;ethane

C29H49ClN4O4 — CID 144821992

IUPAC[1-amino-2-[[4-[2-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]ethyl]benzoyl]-methylamino]propyl] N-methylcarbamate;ethane
SMILESCC.CC.CC.CNC(=O)OC(N)C(C)N(C)C(=O)c1ccc(CCNCC(O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H31ClN4O4.3C2H6/c1-15(21(25)32-23(31)26-2)28(3)22(30)18-6-4-16(5-7-18)12-13-27-14-20(29)17-8-10-19(24)11-9-17;3*1-2/h4-11,15,20-21,27,29H,12-14,25H2,1-3H3,(H,26,31);3*1-2H3
InChIKeyMDNIJYDOGPKFHN-UHFFFAOYSA-N
MW553.19 g/mol
LogP5.39
Rot. Bonds10

About [1-amino-2-[[4-[2-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]ethyl]benzoyl]-methylamino]propyl] N-methylcarbamate;ethane

[1-amino-2-[[4-[2-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]ethyl]benzoyl]-methylamino]propyl] N-methylcarbamate;ethane (PubChem CID 144821992) has the molecular formula C29H49ClN4O4 and a molecular weight of 553.19 g/mol. Its IUPAC name is [1-amino-2-[[4-[2-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]ethyl]benzoyl]-methylamino]propyl] N-methylcarbamate;ethane.

Molecular Properties

Compound Name[1-amino-2-[[4-[2-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]ethyl]benzoyl]-methylamino]propyl] N-methylcarbamate;ethane
PubChem CID144821992
Molecular FormulaC29H49ClN4O4
Molecular Weight553.19 g/mol
Exact Mass552.34
IUPAC Name[1-amino-2-[[4-[2-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]ethyl]benzoyl]-methylamino]propyl] N-methylcarbamate;ethane
SMILESCC.CC.CC.CNC(=O)OC(N)C(C)N(C)C(=O)c1ccc(CCNCC(O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H31ClN4O4.3C2H6/c1-15(21(25)32-23(31)26-2)28(3)22(30)18-6-4-16(5-7-18)12-13-27-14-20(29)17-8-10-19(24)11-9-17;3*1-2/h4-11,15,20-21,27,29H,12-14,25H2,1-3H3,(H,26,31);3*1-2H3
InChIKeyMDNIJYDOGPKFHN-UHFFFAOYSA-N
XLogP5.39
TPSA116.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.19
LogP ≤ 55.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-[2-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]ethyl]-N-[[3-(2-hydroxypropan-2-yl)-1,2-dihydropyridin-5-yl]methyl]-N-methylbenzamide;ethane
CID 144821859
4-[2-[[2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]-N-methyl-N-(1-pyrazin-2-ylethyl)benzamide
CID 123180607
2-hydroxy-4-[2-[[2-hydroxy-2-[4-[methyl(propan-2-yl)carbamoyl]phenyl]ethyl]amino]ethyl]benzoic acid
CID 70463744
N-[2-(4-chlorophenyl)-2-hydroxyethyl]-4-[(dimethylamino)methyl]benzamide
CID 110885502
2-amino-3-[2-(4-chlorophenyl)ethylamino]propanamide
CID 103247068
2-amino-3-[2-(4-chlorophenyl)ethylamino]propanoic acid
CID 64582443
N-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-4-[2-[[2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]-N-methylbenzamide
CID 123145441
4-[2-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]-N-[(3-ethoxy-1H-pyrazol-5-yl)methyl]-N-methylbenzamide
CID 139419356
(2R)-2-amino-N-[2-(4-chlorophenyl)ethyl]propanamide
CID 78973575
1-(4-chlorophenyl)-2-(3-propan-2-yloxypropylamino)ethanol
CID 82312948
N-[2-(4-chlorophenyl)-2-hydroxyethyl]-2-(dimethylamino)-3-methylbutanamide
CID 111107154
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7209221

Frequently Asked Questions

What is the IUPAC name of [1-amino-2-[[4-[2-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]ethyl]benzoyl]-methylamino]propyl] N-methylcarbamate;ethane?
The IUPAC name of [1-amino-2-[[4-[2-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]ethyl]benzoyl]-methylamino]propyl] N-methylcarbamate;ethane (CID 144821992) is [1-amino-2-[[4-[2-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]ethyl]benzoyl]-methylamino]propyl] N-methylcarbamate;ethane.
What is the SMILES notation for [1-amino-2-[[4-[2-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]ethyl]benzoyl]-methylamino]propyl] N-methylcarbamate;ethane?
The canonical SMILES for [1-amino-2-[[4-[2-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]ethyl]benzoyl]-methylamino]propyl] N-methylcarbamate;ethane is CC.CC.CC.CNC(=O)OC(N)C(C)N(C)C(=O)c1ccc(CCNCC(O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of [1-amino-2-[[4-[2-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]ethyl]benzoyl]-methylamino]propyl] N-methylcarbamate;ethane?
The InChIKey is MDNIJYDOGPKFHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN4O4.3C2H6/c1-15(21(25)32-23(31)26-2)28(3)22(30)18-6-4-16(5-7-18)12-13-27-14-20(29)17-8-10-19(24)11-9-17;3*1-2/h4-11,15,20-21,27,29H,12-14,25H2,1-3H3,(H,26,31);3*1-2H3.
What are the key properties of [1-amino-2-[[4-[2-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]ethyl]benzoyl]-methylamino]propyl] N-methylcarbamate;ethane?
[1-amino-2-[[4-[2-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]ethyl]benzoyl]-methylamino]propyl] N-methylcarbamate;ethane has a molecular weight of 553.19 g/mol, XLogP of 5.39, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-amino-2-[[4-[2-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]ethyl]benzoyl]-methylamino]propyl] N-methylcarbamate;ethane is sourced from PubChem (CID 144821992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).