ethane;methanol;methyl 4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethylamino]benzoate;prop-1-yn-1-ol

C22H39N3O5 — CID 144638768

IUPACethane;methanol;methyl 4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethylamino]benzoate;prop-1-yn-1-ol
SMILESCC.CC#CO.CO.COC(=O)c1ccc(OC)c(NCCN2CCN(C)CC2)c1
InChIInChI=1S/C16H25N3O3.C3H4O.C2H6.CH4O/c1-18-8-10-19(11-9-18)7-6-17-14-12-13(16(20)22-3)4-5-15(14)21-2;1-2-3-4;2*1-2/h4-5,12,17H,6-11H2,1-3H3;4H,1H3;1-2H3;2H,1H3
InChIKeyTYHUXJBBKZWBNG-UHFFFAOYSA-N
MW425.57 g/mol
LogP2.12
Rot. Bonds6

About ethane;methanol;methyl 4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethylamino]benzoate;prop-1-yn-1-ol

ethane;methanol;methyl 4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethylamino]benzoate;prop-1-yn-1-ol (PubChem CID 144638768) has the molecular formula C22H39N3O5 and a molecular weight of 425.57 g/mol. Its IUPAC name is ethane;methanol;methyl 4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethylamino]benzoate;prop-1-yn-1-ol.

Molecular Properties

Compound Nameethane;methanol;methyl 4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethylamino]benzoate;prop-1-yn-1-ol
PubChem CID144638768
Molecular FormulaC22H39N3O5
Molecular Weight425.57 g/mol
Exact Mass425.29
IUPAC Nameethane;methanol;methyl 4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethylamino]benzoate;prop-1-yn-1-ol
SMILESCC.CC#CO.CO.COC(=O)c1ccc(OC)c(NCCN2CCN(C)CC2)c1
InChIInChI=1S/C16H25N3O3.C3H4O.C2H6.CH4O/c1-18-8-10-19(11-9-18)7-6-17-14-12-13(16(20)22-3)4-5-15(14)21-2;1-2-3-4;2*1-2/h4-5,12,17H,6-11H2,1-3H3;4H,1H3;1-2H3;2H,1H3
InChIKeyTYHUXJBBKZWBNG-UHFFFAOYSA-N
XLogP2.12
TPSA94.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.57
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-5-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline
CID 79019437
methyl 3-(2-morpholin-4-ylethylamino)-4-phenylmethoxybenzoate
CID 90211616
3-fluoro-4-methoxy-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline
CID 82889797
ethane;methyl 3-methyl-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylate
CID 91090693
methyl 4-methoxy-3-(3-morpholin-4-ylpropoxy)benzoate
CID 22466648
methyl 3-[2-(aziridin-1-yl)ethylsulfamoyl]-4-methylbenzoate
CID 170563671
methyl 3-(methanesulfonamido)-4-methoxybenzoate
CID 5303011
methyl 3-[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]ethylcarbamoylamino]-4-methoxybenzoate
CID 125163719
methyl 3-[2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]ethylcarbamoylamino]-4-methoxybenzoate
CID 125163717
3-[2-(tert-butylamino)ethylamino]-4-methoxybenzoic acid
CID 107445657
N-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)phenyl]acetamide
CID 95178992
methyl 3-methoxy-4-(2-piperazin-1-ylethylsulfamoyl)benzoate;dihydrochloride
CID 120707473

Frequently Asked Questions

What is the IUPAC name of ethane;methanol;methyl 4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethylamino]benzoate;prop-1-yn-1-ol?
The IUPAC name of ethane;methanol;methyl 4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethylamino]benzoate;prop-1-yn-1-ol (CID 144638768) is ethane;methanol;methyl 4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethylamino]benzoate;prop-1-yn-1-ol.
What is the SMILES notation for ethane;methanol;methyl 4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethylamino]benzoate;prop-1-yn-1-ol?
The canonical SMILES for ethane;methanol;methyl 4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethylamino]benzoate;prop-1-yn-1-ol is CC.CC#CO.CO.COC(=O)c1ccc(OC)c(NCCN2CCN(C)CC2)c1.
What is the InChIKey of ethane;methanol;methyl 4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethylamino]benzoate;prop-1-yn-1-ol?
The InChIKey is TYHUXJBBKZWBNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3.C3H4O.C2H6.CH4O/c1-18-8-10-19(11-9-18)7-6-17-14-12-13(16(20)22-3)4-5-15(14)21-2;1-2-3-4;2*1-2/h4-5,12,17H,6-11H2,1-3H3;4H,1H3;1-2H3;2H,1H3.
What are the key properties of ethane;methanol;methyl 4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethylamino]benzoate;prop-1-yn-1-ol?
ethane;methanol;methyl 4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethylamino]benzoate;prop-1-yn-1-ol has a molecular weight of 425.57 g/mol, XLogP of 2.12, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methanol;methyl 4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethylamino]benzoate;prop-1-yn-1-ol is sourced from PubChem (CID 144638768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).