ethane;3-[ethoxycarbonyl(methyl)amino]propyl acetate;[2-[methyl(propan-2-yloxycarbonyl)amino]-3-pyridinyl]methyl 2-(methylamino)acetate

C25H44N4O8 — CID 158658709

IUPACethane;3-[ethoxycarbonyl(methyl)amino]propyl acetate;[2-[methyl(propan-2-yloxycarbonyl)amino]-3-pyridinyl]methyl 2-(methylamino)acetate
SMILESCC.CCOC(=O)N(C)CCCOC(C)=O.CNCC(=O)OCc1cccnc1N(C)C(=O)OC(C)C
InChIInChI=1S/C14H21N3O4.C9H17NO4.C2H6/c1-10(2)21-14(19)17(4)13-11(6-5-7-16-13)9-20-12(18)8-15-3;1-4-13-9(12)10(3)6-5-7-14-8(2)11;1-2/h5-7,10,15H,8-9H2,1-4H3;4-7H2,1-3H3;1-2H3
InChIKeyICMCSPFDFNPZEB-UHFFFAOYSA-N
MW528.65 g/mol
LogP3.38
Rot. Bonds11

About ethane;3-[ethoxycarbonyl(methyl)amino]propyl acetate;[2-[methyl(propan-2-yloxycarbonyl)amino]-3-pyridinyl]methyl 2-(methylamino)acetate

ethane;3-[ethoxycarbonyl(methyl)amino]propyl acetate;[2-[methyl(propan-2-yloxycarbonyl)amino]-3-pyridinyl]methyl 2-(methylamino)acetate (PubChem CID 158658709) has the molecular formula C25H44N4O8 and a molecular weight of 528.65 g/mol. Its IUPAC name is ethane;3-[ethoxycarbonyl(methyl)amino]propyl acetate;[2-[methyl(propan-2-yloxycarbonyl)amino]-3-pyridinyl]methyl 2-(methylamino)acetate.

Molecular Properties

Compound Nameethane;3-[ethoxycarbonyl(methyl)amino]propyl acetate;[2-[methyl(propan-2-yloxycarbonyl)amino]-3-pyridinyl]methyl 2-(methylamino)acetate
PubChem CID158658709
Molecular FormulaC25H44N4O8
Molecular Weight528.65 g/mol
Exact Mass528.32
IUPAC Nameethane;3-[ethoxycarbonyl(methyl)amino]propyl acetate;[2-[methyl(propan-2-yloxycarbonyl)amino]-3-pyridinyl]methyl 2-(methylamino)acetate
SMILESCC.CCOC(=O)N(C)CCCOC(C)=O.CNCC(=O)OCc1cccnc1N(C)C(=O)OC(C)C
InChIInChI=1S/C14H21N3O4.C9H17NO4.C2H6/c1-10(2)21-14(19)17(4)13-11(6-5-7-16-13)9-20-12(18)8-15-3;1-4-13-9(12)10(3)6-5-7-14-8(2)11;1-2/h5-7,10,15H,8-9H2,1-4H3;4-7H2,1-3H3;1-2H3
InChIKeyICMCSPFDFNPZEB-UHFFFAOYSA-N
XLogP3.38
TPSA136.60 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.65
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethane;3-[ethoxycarbonyl(methyl)amino]propyl acetate;[2-[methyl(propan-2-yloxycarbonyl)amino]-3-pyridinyl]methyl 2-(methylamino)acetate with MolForge

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Related Compounds

[2-[methyl(2-methylpropoxycarbonyl)amino]-3-pyridinyl]methyl 2-(methylamino)acetate
CID 155282439
CID 89221523
CID 89221523
[2-[2,2-dimethylpropoxycarbonyl(methyl)amino]-3-pyridinyl]methyl 2-(methylamino)acetate
CID 142619400
[2-[1-(1-ethyl-1,2,4-triazol-4-ium-4-yl)ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate
CID 175673822
[2-[1-chloroethoxycarbonyl(methyl)amino]-3-pyridinyl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 137471335
[2-[1-[4-[(2,4-difluorophenyl)carbamoyl]-5-fluorotriazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate
CID 154649917
1-[methyl-[3-[[2-(methylamino)acetyl]oxymethyl]-2-pyridinyl]carbamoyl]oxyethyl (3S)-3-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoate;dihydrochloride
CID 156628861
[2-[1-[4-bromo-5-chloro-3-[(2-chloro-4-methylphenyl)carbamoyl]pyrazol-1-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate
CID 157407799
[2-[[4-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate
CID 158820689
[2-[[5-chloro-3-[(2-chloro-4-methylphenyl)carbamoyl]-4-fluoropyrazol-1-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate
CID 158159744
[2-[[5-[(3,4-dichlorophenyl)carbamoyl]-2-methoxyanilino]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate
CID 155782146
3,3-dimethylbutan-2-yl N-methyl-N-[3-(phosphonooxymethyl)-2-pyridinyl]carbamate
CID 156628846

Frequently Asked Questions

What is the IUPAC name of ethane;3-[ethoxycarbonyl(methyl)amino]propyl acetate;[2-[methyl(propan-2-yloxycarbonyl)amino]-3-pyridinyl]methyl 2-(methylamino)acetate?
The IUPAC name of ethane;3-[ethoxycarbonyl(methyl)amino]propyl acetate;[2-[methyl(propan-2-yloxycarbonyl)amino]-3-pyridinyl]methyl 2-(methylamino)acetate (CID 158658709) is ethane;3-[ethoxycarbonyl(methyl)amino]propyl acetate;[2-[methyl(propan-2-yloxycarbonyl)amino]-3-pyridinyl]methyl 2-(methylamino)acetate.
What is the SMILES notation for ethane;3-[ethoxycarbonyl(methyl)amino]propyl acetate;[2-[methyl(propan-2-yloxycarbonyl)amino]-3-pyridinyl]methyl 2-(methylamino)acetate?
The canonical SMILES for ethane;3-[ethoxycarbonyl(methyl)amino]propyl acetate;[2-[methyl(propan-2-yloxycarbonyl)amino]-3-pyridinyl]methyl 2-(methylamino)acetate is CC.CCOC(=O)N(C)CCCOC(C)=O.CNCC(=O)OCc1cccnc1N(C)C(=O)OC(C)C.
What is the InChIKey of ethane;3-[ethoxycarbonyl(methyl)amino]propyl acetate;[2-[methyl(propan-2-yloxycarbonyl)amino]-3-pyridinyl]methyl 2-(methylamino)acetate?
The InChIKey is ICMCSPFDFNPZEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4.C9H17NO4.C2H6/c1-10(2)21-14(19)17(4)13-11(6-5-7-16-13)9-20-12(18)8-15-3;1-4-13-9(12)10(3)6-5-7-14-8(2)11;1-2/h5-7,10,15H,8-9H2,1-4H3;4-7H2,1-3H3;1-2H3.
What are the key properties of ethane;3-[ethoxycarbonyl(methyl)amino]propyl acetate;[2-[methyl(propan-2-yloxycarbonyl)amino]-3-pyridinyl]methyl 2-(methylamino)acetate?
ethane;3-[ethoxycarbonyl(methyl)amino]propyl acetate;[2-[methyl(propan-2-yloxycarbonyl)amino]-3-pyridinyl]methyl 2-(methylamino)acetate has a molecular weight of 528.65 g/mol, XLogP of 3.38, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[ethoxycarbonyl(methyl)amino]propyl acetate;[2-[methyl(propan-2-yloxycarbonyl)amino]-3-pyridinyl]methyl 2-(methylamino)acetate is sourced from PubChem (CID 158658709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).