bis(1,5-diamino-2-methylpentyl) benzene-1,4-dicarboxylate

C20H34N4O4 — CID 174583392

IUPACbis(1,5-diamino-2-methylpentyl) benzene-1,4-dicarboxylate
SMILESCC(CCCN)C(N)OC(=O)c1ccc(C(=O)OC(N)C(C)CCCN)cc1
InChIInChI=1S/C20H34N4O4/c1-13(5-3-11-21)17(23)27-19(25)15-7-9-16(10-8-15)20(26)28-18(24)14(2)6-4-12-22/h7-10,13-14,17-18H,3-6,11-12,21-24H2,1-2H3
InChIKeyODILLQIHVQJFQR-UHFFFAOYSA-N
MW394.52 g/mol
LogP1.32
Rot. Bonds12

About bis(1,5-diamino-2-methylpentyl) benzene-1,4-dicarboxylate

bis(1,5-diamino-2-methylpentyl) benzene-1,4-dicarboxylate (PubChem CID 174583392) has the molecular formula C20H34N4O4 and a molecular weight of 394.52 g/mol. Its IUPAC name is bis(1,5-diamino-2-methylpentyl) benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namebis(1,5-diamino-2-methylpentyl) benzene-1,4-dicarboxylate
PubChem CID174583392
Molecular FormulaC20H34N4O4
Molecular Weight394.52 g/mol
Exact Mass394.26
IUPAC Namebis(1,5-diamino-2-methylpentyl) benzene-1,4-dicarboxylate
SMILESCC(CCCN)C(N)OC(=O)c1ccc(C(=O)OC(N)C(C)CCCN)cc1
InChIInChI=1S/C20H34N4O4/c1-13(5-3-11-21)17(23)27-19(25)15-7-9-16(10-8-15)20(26)28-18(24)14(2)6-4-12-22/h7-10,13-14,17-18H,3-6,11-12,21-24H2,1-2H3
InChIKeyODILLQIHVQJFQR-UHFFFAOYSA-N
XLogP1.32
TPSA156.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 51.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

bis(1,12-diaminododecyl) benzene-1,4-dicarboxylate
CID 174363941
methyl 4-[(1R)-1,5-diaminopentyl]benzoate
CID 171212670
2-(1,5-diamino-2-methylpentyl)terephthalic acid
CID 57237249
propan-2-yl 4-[(1R)-1-amino-6-methylheptyl]benzoate
CID 58353265
propan-2-yl 4-(1-amino-6-methylheptyl)benzoate
CID 67327870
5-amino-1-(4-methoxyphenyl)-2-methylpentan-1-one
CID 116613517
(2S,3S)-2,6-diamino-3-methylhexanoic acid
CID 147560820
bis(1-amino-1-oxopropan-2-yl) benzene-1,4-dicarboxylate
CID 24671569
(1-benzoyloxy-2,6-dimethylheptyl) benzoate
CID 141326408
4-O-(1-aminoethyl) 1-O-(3,3-dimethylbutyl) benzene-1,4-dicarboxylate
CID 138577922
didecan-2-yl benzene-1,4-dicarboxylate
CID 91724696
propan-2-yl 4-[(4-amino-2-methylbutanoyl)amino]benzoate
CID 80543550

Frequently Asked Questions

What is the IUPAC name of bis(1,5-diamino-2-methylpentyl) benzene-1,4-dicarboxylate?
The IUPAC name of bis(1,5-diamino-2-methylpentyl) benzene-1,4-dicarboxylate (CID 174583392) is bis(1,5-diamino-2-methylpentyl) benzene-1,4-dicarboxylate.
What is the SMILES notation for bis(1,5-diamino-2-methylpentyl) benzene-1,4-dicarboxylate?
The canonical SMILES for bis(1,5-diamino-2-methylpentyl) benzene-1,4-dicarboxylate is CC(CCCN)C(N)OC(=O)c1ccc(C(=O)OC(N)C(C)CCCN)cc1.
What is the InChIKey of bis(1,5-diamino-2-methylpentyl) benzene-1,4-dicarboxylate?
The InChIKey is ODILLQIHVQJFQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O4/c1-13(5-3-11-21)17(23)27-19(25)15-7-9-16(10-8-15)20(26)28-18(24)14(2)6-4-12-22/h7-10,13-14,17-18H,3-6,11-12,21-24H2,1-2H3.
What are the key properties of bis(1,5-diamino-2-methylpentyl) benzene-1,4-dicarboxylate?
bis(1,5-diamino-2-methylpentyl) benzene-1,4-dicarboxylate has a molecular weight of 394.52 g/mol, XLogP of 1.32, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,5-diamino-2-methylpentyl) benzene-1,4-dicarboxylate is sourced from PubChem (CID 174583392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).