N-[di(propan-2-yloxy)phosphoryl-phenylmethyl]-4-methoxybenzamide

C21H28NO5P — CID 101452186

IUPACN-[di(propan-2-yloxy)phosphoryl-phenylmethyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(c2ccccc2)P(=O)(OC(C)C)OC(C)C)cc1
InChIInChI=1S/C21H28NO5P/c1-15(2)26-28(24,27-16(3)4)21(18-9-7-6-8-10-18)22-20(23)17-11-13-19(25-5)14-12-17/h6-16,21H,1-5H3,(H,22,23)
InChIKeyFKYDBPVBXSWMEJ-UHFFFAOYSA-N
MW405.43 g/mol
LogP5.17
Rot. Bonds9

About N-[di(propan-2-yloxy)phosphoryl-phenylmethyl]-4-methoxybenzamide

N-[di(propan-2-yloxy)phosphoryl-phenylmethyl]-4-methoxybenzamide (PubChem CID 101452186) has the molecular formula C21H28NO5P and a molecular weight of 405.43 g/mol. Its IUPAC name is N-[di(propan-2-yloxy)phosphoryl-phenylmethyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[di(propan-2-yloxy)phosphoryl-phenylmethyl]-4-methoxybenzamide
PubChem CID101452186
Molecular FormulaC21H28NO5P
Molecular Weight405.43 g/mol
Exact Mass405.17
IUPAC NameN-[di(propan-2-yloxy)phosphoryl-phenylmethyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(c2ccccc2)P(=O)(OC(C)C)OC(C)C)cc1
InChIInChI=1S/C21H28NO5P/c1-15(2)26-28(24,27-16(3)4)21(18-9-7-6-8-10-18)22-20(23)17-11-13-19(25-5)14-12-17/h6-16,21H,1-5H3,(H,22,23)
InChIKeyFKYDBPVBXSWMEJ-UHFFFAOYSA-N
XLogP5.17
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.43
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[(4-methoxybenzoyl)amino]-2-phenylacetate
CID 6948068
N-(2-amino-2-oxo-1-phenylethyl)-4-methoxybenzamide
CID 51315270
N-[(R)-diethoxyphosphoryl(phenyl)methyl]-4-fluorobenzamide
CID 2324721
N-[(1S)-1-(4-methoxyphenyl)ethyl]-4-phenylbenzamide
CID 977346
4-methoxy-N-[(R)-(4-methylphenyl)-phenylmethyl]benzamide
CID 26174053
4-methoxy-N-[(2R)-4-phenylbutan-2-yl]benzamide
CID 854833
N-[(R)-cyclopentyl(phenyl)methyl]-4-methoxybenzamide
CID 978301
1-N,4-N-bis[(1S)-1-(4-methoxyphenyl)ethyl]benzene-1,4-dicarboxamide
CID 2211003
(2S)-2-[(4-methoxybenzoyl)amino]-3-phenylpropanoic acid
CID 919358
N-[di(propan-2-yloxy)phosphoryl-phenylmethyl]naphthalen-2-amine
CID 2833850
4-methoxy-N-[(1R)-1-naphthalen-2-ylethyl]benzamide
CID 977744
4-methoxy-N-[(1S)-1-phenylbut-3-ynyl]benzamide
CID 97063453

Frequently Asked Questions

What is the IUPAC name of N-[di(propan-2-yloxy)phosphoryl-phenylmethyl]-4-methoxybenzamide?
The IUPAC name of N-[di(propan-2-yloxy)phosphoryl-phenylmethyl]-4-methoxybenzamide (CID 101452186) is N-[di(propan-2-yloxy)phosphoryl-phenylmethyl]-4-methoxybenzamide.
What is the SMILES notation for N-[di(propan-2-yloxy)phosphoryl-phenylmethyl]-4-methoxybenzamide?
The canonical SMILES for N-[di(propan-2-yloxy)phosphoryl-phenylmethyl]-4-methoxybenzamide is COc1ccc(C(=O)NC(c2ccccc2)P(=O)(OC(C)C)OC(C)C)cc1.
What is the InChIKey of N-[di(propan-2-yloxy)phosphoryl-phenylmethyl]-4-methoxybenzamide?
The InChIKey is FKYDBPVBXSWMEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28NO5P/c1-15(2)26-28(24,27-16(3)4)21(18-9-7-6-8-10-18)22-20(23)17-11-13-19(25-5)14-12-17/h6-16,21H,1-5H3,(H,22,23).
What are the key properties of N-[di(propan-2-yloxy)phosphoryl-phenylmethyl]-4-methoxybenzamide?
N-[di(propan-2-yloxy)phosphoryl-phenylmethyl]-4-methoxybenzamide has a molecular weight of 405.43 g/mol, XLogP of 5.17, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[di(propan-2-yloxy)phosphoryl-phenylmethyl]-4-methoxybenzamide is sourced from PubChem (CID 101452186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).