CID 161252204

C21H28N3O5+ — CID 161252204

IUPAC—
SMILESCCCCCNC(=O)COCC(=O)Nc1ccc(CCC(=O)N2C[CH+]C2=O)cc1
InChIInChI=1S/C21H27N3O5/c1-2-3-4-12-22-18(25)14-29-15-19(26)23-17-8-5-16(6-9-17)7-10-20(27)24-13-11-21(24)28/h5-6,8-9,11H,2-4,7,10,12-15H2,1H3,(H-,22,23,25,26)/p+1
InChIKeyNHACGYYFTGNLTR-UHFFFAOYSA-O
MW402.47 g/mol
LogP1.45
Rot. Bonds12

About CID 161252204

CID 161252204 (PubChem CID 161252204) has the molecular formula C21H28N3O5+ and a molecular weight of 402.47 g/mol.

Molecular Properties

Compound NameCID 161252204
PubChem CID161252204
Molecular FormulaC21H28N3O5+
Molecular Weight402.47 g/mol
Exact Mass402.20
IUPAC Name—
SMILESCCCCCNC(=O)COCC(=O)Nc1ccc(CCC(=O)N2C[CH+]C2=O)cc1
InChIInChI=1S/C21H27N3O5/c1-2-3-4-12-22-18(25)14-29-15-19(26)23-17-8-5-16(6-9-17)7-10-20(27)24-13-11-21(24)28/h5-6,8-9,11H,2-4,7,10,12-15H2,1H3,(H-,22,23,25,26)/p+1
InChIKeyNHACGYYFTGNLTR-UHFFFAOYSA-O
XLogP1.45
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(4-methylphenyl)butyl]-2-[2-oxo-2-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]anilino]ethoxy]acetamide
CID 123319122
ethane;N-methylhexan-1-amine;2-(2-oxoethoxy)-N-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]phenyl]acetamide;N-pentylacetamide
CID 143668150
N-butyl-2-[2-(4-methylanilino)-2-oxoethoxy]acetamide
CID 4694962
N-butyl-2-methoxyacetamide;N-[2-oxo-2-(pentylamino)ethyl]-3-[4-(propanoylamino)phenyl]propanamide
CID 161341478
N-(3-aminopropyl)-2-[2-[N-(butylcarbamoyl)-4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]anilino]-2-oxoethoxy]acetamide
CID 71081998
2-[2-oxo-2-[4-[5-oxo-5-(2-oxoazetidin-1-yl)pentyl]anilino]ethoxy]acetic acid
CID 71616718
N-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]pentanamide
CID 110314338
(2,5-dihydroxypyrrol-1-yl) 2-[2-oxo-2-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]anilino]ethoxy]acetate
CID 123379665
2-[2-oxo-2-[4-[6-oxo-6-(2-oxoazetidin-1-yl)hexyl]anilino]ethoxy]acetic acid
CID 71616719
N-(3-cyclopentyl-3-oxopropyl)-3-[4-[[2-[2-oxo-2-(phosphanylamino)ethoxy]acetyl]amino]phenyl]propanamide
CID 163779995
N'-(4-butylphenyl)-N-pentyloxamide
CID 108502416
2-[2-(3-acetyldithiiran-3-yl)-2-oxoethoxy]-N-[4-[3-(azetidin-1-yl)-3-oxopropyl]phenyl]acetamide
CID 89296408

Frequently Asked Questions

What is the IUPAC name of CID 161252204?
The IUPAC name of CID 161252204 (CID 161252204) is not available.
What is the SMILES notation for CID 161252204?
The canonical SMILES for CID 161252204 is CCCCCNC(=O)COCC(=O)Nc1ccc(CCC(=O)N2C[CH+]C2=O)cc1.
What is the InChIKey of CID 161252204?
The InChIKey is NHACGYYFTGNLTR-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H27N3O5/c1-2-3-4-12-22-18(25)14-29-15-19(26)23-17-8-5-16(6-9-17)7-10-20(27)24-13-11-21(24)28/h5-6,8-9,11H,2-4,7,10,12-15H2,1H3,(H-,22,23,25,26)/p+1.
What are the key properties of CID 161252204?
CID 161252204 has a molecular weight of 402.47 g/mol, XLogP of 1.45, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161252204 is sourced from PubChem (CID 161252204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).