1-(azetidin-3-yl)cyclopropan-1-amine;2-octoxycarbonyl-6-octylbenzoic acid

C30H50N2O4 — CID 174596145

IUPAC1-(azetidin-3-yl)cyclopropan-1-amine;2-octoxycarbonyl-6-octylbenzoic acid
SMILESCCCCCCCCOC(=O)c1cccc(CCCCCCCC)c1C(=O)O.NC1(C2CNC2)CC1
InChIInChI=1S/C24H38O4.C6H12N2/c1-3-5-7-9-11-13-16-20-17-15-18-21(22(20)23(25)26)24(27)28-19-14-12-10-8-6-4-2;7-6(1-2-6)5-3-8-4-5/h15,17-18H,3-14,16,19H2,1-2H3,(H,25,26);5,8H,1-4,7H2
InChIKeyAYTOPAVZWHTNKV-UHFFFAOYSA-N
MW502.74 g/mol
LogP6.50
Rot. Bonds17

About 1-(azetidin-3-yl)cyclopropan-1-amine;2-octoxycarbonyl-6-octylbenzoic acid

1-(azetidin-3-yl)cyclopropan-1-amine;2-octoxycarbonyl-6-octylbenzoic acid (PubChem CID 174596145) has the molecular formula C30H50N2O4 and a molecular weight of 502.74 g/mol. Its IUPAC name is 1-(azetidin-3-yl)cyclopropan-1-amine;2-octoxycarbonyl-6-octylbenzoic acid.

Molecular Properties

Compound Name1-(azetidin-3-yl)cyclopropan-1-amine;2-octoxycarbonyl-6-octylbenzoic acid
PubChem CID174596145
Molecular FormulaC30H50N2O4
Molecular Weight502.74 g/mol
Exact Mass502.38
IUPAC Name1-(azetidin-3-yl)cyclopropan-1-amine;2-octoxycarbonyl-6-octylbenzoic acid
SMILESCCCCCCCCOC(=O)c1cccc(CCCCCCCC)c1C(=O)O.NC1(C2CNC2)CC1
InChIInChI=1S/C24H38O4.C6H12N2/c1-3-5-7-9-11-13-16-20-17-15-18-21(22(20)23(25)26)24(27)28-19-14-12-10-8-6-4-2;7-6(1-2-6)5-3-8-4-5/h15,17-18H,3-14,16,19H2,1-2H3,(H,25,26);5,8H,1-4,7H2
InChIKeyAYTOPAVZWHTNKV-UHFFFAOYSA-N
XLogP6.50
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.74
LogP ≤ 56.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-octoxycarbonyl-6-tridecylbenzoic acid
CID 175315172
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CID 67880160
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CID 174934045
naphthalene-1,5-diol;2-octoxycarbonyl-6-octylbenzoic acid
CID 174817102
2-(10-methylundecyl)-6-propoxycarbonylbenzoic acid
CID 160726313
2-octoxycarbonyl-6-octylbenzoic acid;quinoline
CID 174950139
3-octoxycarbonylphthalic acid
CID 141109904
deuteriohydrazine;2-octoxycarbonyl-3-octylbenzoic acid
CID 174502167
2-octoxycarbonyl-3-octylbenzoic acid;(Z)-stilbene
CID 174298718
3-tetradecylphthalic acid
CID 22912670
3-dodecylphthalic acid
CID 19855185
dioctyl 3-ethylbenzene-1,2-dicarboxylate
CID 138733910

Frequently Asked Questions

What is the IUPAC name of 1-(azetidin-3-yl)cyclopropan-1-amine;2-octoxycarbonyl-6-octylbenzoic acid?
The IUPAC name of 1-(azetidin-3-yl)cyclopropan-1-amine;2-octoxycarbonyl-6-octylbenzoic acid (CID 174596145) is 1-(azetidin-3-yl)cyclopropan-1-amine;2-octoxycarbonyl-6-octylbenzoic acid.
What is the SMILES notation for 1-(azetidin-3-yl)cyclopropan-1-amine;2-octoxycarbonyl-6-octylbenzoic acid?
The canonical SMILES for 1-(azetidin-3-yl)cyclopropan-1-amine;2-octoxycarbonyl-6-octylbenzoic acid is CCCCCCCCOC(=O)c1cccc(CCCCCCCC)c1C(=O)O.NC1(C2CNC2)CC1.
What is the InChIKey of 1-(azetidin-3-yl)cyclopropan-1-amine;2-octoxycarbonyl-6-octylbenzoic acid?
The InChIKey is AYTOPAVZWHTNKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O4.C6H12N2/c1-3-5-7-9-11-13-16-20-17-15-18-21(22(20)23(25)26)24(27)28-19-14-12-10-8-6-4-2;7-6(1-2-6)5-3-8-4-5/h15,17-18H,3-14,16,19H2,1-2H3,(H,25,26);5,8H,1-4,7H2.
What are the key properties of 1-(azetidin-3-yl)cyclopropan-1-amine;2-octoxycarbonyl-6-octylbenzoic acid?
1-(azetidin-3-yl)cyclopropan-1-amine;2-octoxycarbonyl-6-octylbenzoic acid has a molecular weight of 502.74 g/mol, XLogP of 6.50, 17 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azetidin-3-yl)cyclopropan-1-amine;2-octoxycarbonyl-6-octylbenzoic acid is sourced from PubChem (CID 174596145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).