N-(4-amino-4-methylpentyl)-2-fluoro-3,4-bis(phenylmethoxy)benzamide

C27H31FN2O3 — CID 142494026

IUPACN-(4-amino-4-methylpentyl)-2-fluoro-3,4-bis(phenylmethoxy)benzamide
SMILESCC(C)(N)CCCNC(=O)c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1F
InChIInChI=1S/C27H31FN2O3/c1-27(2,29)16-9-17-30-26(31)22-14-15-23(32-18-20-10-5-3-6-11-20)25(24(22)28)33-19-21-12-7-4-8-13-21/h3-8,10-15H,9,16-19,29H2,1-2H3,(H,30,31)
InChIKeyWKVVUOOHMGQXQF-UHFFFAOYSA-N
MW450.55 g/mol
LogP5.23
Rot. Bonds11

About N-(4-amino-4-methylpentyl)-2-fluoro-3,4-bis(phenylmethoxy)benzamide

N-(4-amino-4-methylpentyl)-2-fluoro-3,4-bis(phenylmethoxy)benzamide (PubChem CID 142494026) has the molecular formula C27H31FN2O3 and a molecular weight of 450.55 g/mol. Its IUPAC name is N-(4-amino-4-methylpentyl)-2-fluoro-3,4-bis(phenylmethoxy)benzamide.

Molecular Properties

Compound NameN-(4-amino-4-methylpentyl)-2-fluoro-3,4-bis(phenylmethoxy)benzamide
PubChem CID142494026
Molecular FormulaC27H31FN2O3
Molecular Weight450.55 g/mol
Exact Mass450.23
IUPAC NameN-(4-amino-4-methylpentyl)-2-fluoro-3,4-bis(phenylmethoxy)benzamide
SMILESCC(C)(N)CCCNC(=O)c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1F
InChIInChI=1S/C27H31FN2O3/c1-27(2,29)16-9-17-30-26(31)22-14-15-23(32-18-20-10-5-3-6-11-20)25(24(22)28)33-19-21-12-7-4-8-13-21/h3-8,10-15H,9,16-19,29H2,1-2H3,(H,30,31)
InChIKeyWKVVUOOHMGQXQF-UHFFFAOYSA-N
XLogP5.23
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.55
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-ethyl-3-methoxy-4-phenylmethoxybenzamide
CID 154973812
N-(2-amino-2-methylpropyl)-2-[(4-fluorophenyl)methoxy]benzamide;hydrochloride
CID 119626985
N-[2-(2-fluoro-4-methoxy-3-phenylmethoxyphenyl)ethyl]-4-methoxy-2,5-dimethylbenzamide
CID 163735110
N-[3-(dimethylamino)propyl]-3,4,5-tris(phenylmethoxy)benzamide
CID 3289624
N-(12-aminododecyl)-3,4,5-tris(phenylmethoxy)benzamide
CID 25210199
2-amino-N-cyclopropyl-3-methoxy-4-phenylmethoxybenzamide
CID 162701297
N-[2-[(2-fluorobenzoyl)amino]ethyl]-3-methoxy-4-phenylmethoxybenzamide
CID 55975456
2-fluoro-6-methyl-3-phenylmethoxybenzoic acid
CID 67053712
N-[4-(methylamino)-4-oxobutyl]-2,5-bis(phenylmethoxy)benzamide
CID 67653350
N-(6-hydroxyhexyl)-2,5-bis(phenylmethoxy)benzamide
CID 67718157
1-[2-methyl-3,4-bis(phenylmethoxy)phenyl]-2-[(2-methyl-4-phenylbutan-2-yl)amino]ethanone
CID 70635987
N-tert-butyl-2-phenylmethoxybenzamide
CID 4946348

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-4-methylpentyl)-2-fluoro-3,4-bis(phenylmethoxy)benzamide?
The IUPAC name of N-(4-amino-4-methylpentyl)-2-fluoro-3,4-bis(phenylmethoxy)benzamide (CID 142494026) is N-(4-amino-4-methylpentyl)-2-fluoro-3,4-bis(phenylmethoxy)benzamide.
What is the SMILES notation for N-(4-amino-4-methylpentyl)-2-fluoro-3,4-bis(phenylmethoxy)benzamide?
The canonical SMILES for N-(4-amino-4-methylpentyl)-2-fluoro-3,4-bis(phenylmethoxy)benzamide is CC(C)(N)CCCNC(=O)c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1F.
What is the InChIKey of N-(4-amino-4-methylpentyl)-2-fluoro-3,4-bis(phenylmethoxy)benzamide?
The InChIKey is WKVVUOOHMGQXQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN2O3/c1-27(2,29)16-9-17-30-26(31)22-14-15-23(32-18-20-10-5-3-6-11-20)25(24(22)28)33-19-21-12-7-4-8-13-21/h3-8,10-15H,9,16-19,29H2,1-2H3,(H,30,31).
What are the key properties of N-(4-amino-4-methylpentyl)-2-fluoro-3,4-bis(phenylmethoxy)benzamide?
N-(4-amino-4-methylpentyl)-2-fluoro-3,4-bis(phenylmethoxy)benzamide has a molecular weight of 450.55 g/mol, XLogP of 5.23, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-4-methylpentyl)-2-fluoro-3,4-bis(phenylmethoxy)benzamide is sourced from PubChem (CID 142494026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).