methyl 2-(7-aminoheptanoylamino)-5-morpholin-4-ylbenzoate;dihydrochloride

C19H31Cl2N3O4 — CID 119840926

IUPACmethyl 2-(7-aminoheptanoylamino)-5-morpholin-4-ylbenzoate;dihydrochloride
SMILESCOC(=O)c1cc(N2CCOCC2)ccc1NC(=O)CCCCCCN.Cl.Cl
InChIInChI=1S/C19H29N3O4.2ClH/c1-25-19(24)16-14-15(22-10-12-26-13-11-22)7-8-17(16)21-18(23)6-4-2-3-5-9-20;;/h7-8,14H,2-6,9-13,20H2,1H3,(H,21,23);2*1H
InChIKeyOSAVIDJKVAABLI-UHFFFAOYSA-N
MW436.38 g/mol
LogP3.00
Rot. Bonds9

About methyl 2-(7-aminoheptanoylamino)-5-morpholin-4-ylbenzoate;dihydrochloride

methyl 2-(7-aminoheptanoylamino)-5-morpholin-4-ylbenzoate;dihydrochloride (PubChem CID 119840926) has the molecular formula C19H31Cl2N3O4 and a molecular weight of 436.38 g/mol. Its IUPAC name is methyl 2-(7-aminoheptanoylamino)-5-morpholin-4-ylbenzoate;dihydrochloride.

Molecular Properties

Compound Namemethyl 2-(7-aminoheptanoylamino)-5-morpholin-4-ylbenzoate;dihydrochloride
PubChem CID119840926
Molecular FormulaC19H31Cl2N3O4
Molecular Weight436.38 g/mol
Exact Mass435.17
IUPAC Namemethyl 2-(7-aminoheptanoylamino)-5-morpholin-4-ylbenzoate;dihydrochloride
SMILESCOC(=O)c1cc(N2CCOCC2)ccc1NC(=O)CCCCCCN.Cl.Cl
InChIInChI=1S/C19H29N3O4.2ClH/c1-25-19(24)16-14-15(22-10-12-26-13-11-22)7-8-17(16)21-18(23)6-4-2-3-5-9-20;;/h7-8,14H,2-6,9-13,20H2,1H3,(H,21,23);2*1H
InChIKeyOSAVIDJKVAABLI-UHFFFAOYSA-N
XLogP3.00
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.38
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(3-aminopropanoylamino)-5-morpholin-4-ylbenzoate;dihydrochloride
CID 119840970
methyl 2-(4-methylpentanoylamino)-5-morpholin-4-ylbenzoate
CID 134033506
methyl 2-[[2-(methylamino)acetyl]amino]-5-morpholin-4-ylbenzoate;dihydrochloride
CID 119840940
methyl 2-[(4-amino-3-methoxybutanoyl)amino]-5-morpholin-4-ylbenzoate;dihydrochloride
CID 120595061
methyl 2-[3-(2-aminophenyl)propanoylamino]-5-morpholin-4-ylbenzoate
CID 120612237
4-amino-N-(2,4-dimorpholin-4-ylphenyl)butanamide
CID 119900958
methyl 2-[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]amino]-5-morpholin-4-ylbenzoate
CID 56523428
methyl 2-[[(2S)-2-aminobutanoyl]amino]-5-morpholin-4-ylbenzoate;dihydrochloride
CID 119840954
methyl 2-[(3-amino-2-methylbutanoyl)amino]-5-morpholin-4-ylbenzoate
CID 120502747
methyl 2-[[2-methyl-3-(methylamino)propanoyl]amino]-5-morpholin-4-ylbenzoate
CID 119840953
methyl 2-(7-aminoheptanoylamino)benzoate
CID 43579295
methyl 2-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]-5-morpholin-4-ylbenzoate
CID 120797586

Frequently Asked Questions

What is the IUPAC name of methyl 2-(7-aminoheptanoylamino)-5-morpholin-4-ylbenzoate;dihydrochloride?
The IUPAC name of methyl 2-(7-aminoheptanoylamino)-5-morpholin-4-ylbenzoate;dihydrochloride (CID 119840926) is methyl 2-(7-aminoheptanoylamino)-5-morpholin-4-ylbenzoate;dihydrochloride.
What is the SMILES notation for methyl 2-(7-aminoheptanoylamino)-5-morpholin-4-ylbenzoate;dihydrochloride?
The canonical SMILES for methyl 2-(7-aminoheptanoylamino)-5-morpholin-4-ylbenzoate;dihydrochloride is COC(=O)c1cc(N2CCOCC2)ccc1NC(=O)CCCCCCN.Cl.Cl.
What is the InChIKey of methyl 2-(7-aminoheptanoylamino)-5-morpholin-4-ylbenzoate;dihydrochloride?
The InChIKey is OSAVIDJKVAABLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O4.2ClH/c1-25-19(24)16-14-15(22-10-12-26-13-11-22)7-8-17(16)21-18(23)6-4-2-3-5-9-20;;/h7-8,14H,2-6,9-13,20H2,1H3,(H,21,23);2*1H.
What are the key properties of methyl 2-(7-aminoheptanoylamino)-5-morpholin-4-ylbenzoate;dihydrochloride?
methyl 2-(7-aminoheptanoylamino)-5-morpholin-4-ylbenzoate;dihydrochloride has a molecular weight of 436.38 g/mol, XLogP of 3.00, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(7-aminoheptanoylamino)-5-morpholin-4-ylbenzoate;dihydrochloride is sourced from PubChem (CID 119840926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).