N-[(1S)-1,5-dicyanopentyl]-2,3-bis(phenylmethoxy)benzamide

C28H27N3O3 — CID 54362909

IUPACN-[(1S)-1,5-dicyanopentyl]-2,3-bis(phenylmethoxy)benzamide
SMILESN#CCCCC[C@@H](C#N)NC(=O)c1cccc(OCc2ccccc2)c1OCc1ccccc1
InChIInChI=1S/C28H27N3O3/c29-18-9-3-8-15-24(19-30)31-28(32)25-16-10-17-26(33-20-22-11-4-1-5-12-22)27(25)34-21-23-13-6-2-7-14-23/h1-2,4-7,10-14,16-17,24H,3,8-9,15,20-21H2,(H,31,32)/t24-/m0/s1
InChIKeyUNTGIXQQUFDBDB-DEOSSOPVSA-N
MW453.54 g/mol
LogP5.55
Rot. Bonds12

About N-[(1S)-1,5-dicyanopentyl]-2,3-bis(phenylmethoxy)benzamide

N-[(1S)-1,5-dicyanopentyl]-2,3-bis(phenylmethoxy)benzamide (PubChem CID 54362909) has the molecular formula C28H27N3O3 and a molecular weight of 453.54 g/mol. Its IUPAC name is N-[(1S)-1,5-dicyanopentyl]-2,3-bis(phenylmethoxy)benzamide.

Molecular Properties

Compound NameN-[(1S)-1,5-dicyanopentyl]-2,3-bis(phenylmethoxy)benzamide
PubChem CID54362909
Molecular FormulaC28H27N3O3
Molecular Weight453.54 g/mol
Exact Mass453.21
IUPAC NameN-[(1S)-1,5-dicyanopentyl]-2,3-bis(phenylmethoxy)benzamide
SMILESN#CCCCC[C@@H](C#N)NC(=O)c1cccc(OCc2ccccc2)c1OCc1ccccc1
InChIInChI=1S/C28H27N3O3/c29-18-9-3-8-15-24(19-30)31-28(32)25-16-10-17-26(33-20-22-11-4-1-5-12-22)27(25)34-21-23-13-6-2-7-14-23/h1-2,4-7,10-14,16-17,24H,3,8-9,15,20-21H2,(H,31,32)/t24-/m0/s1
InChIKeyUNTGIXQQUFDBDB-DEOSSOPVSA-N
XLogP5.55
TPSA95.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.54
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R)-1,4-dihydroxybutan-2-yl]-2,3-bis(phenylmethoxy)benzamide
CID 54474953
benzyl (2S)-2-[[2,3-bis(phenylmethoxy)benzoyl]amino]-3-hydroxypropanoate
CID 51002849
N-(5-cyano-2-pyridinyl)-2,3-bis(phenylmethoxy)benzamide
CID 69301058
N-[(2R)-3-amino-2-[[2,3-bis(phenylmethoxy)benzoyl]amino]-3-oxopropyl]-2,3-bis(phenylmethoxy)benzamide
CID 57204258
methyl 2-[2-[2,3-bis(phenylmethoxy)benzoyl]hydrazinyl]acetate
CID 138654400
N-[(2R)-1-[2-[2-[2-[[(2R)-2-[[2,3-bis(phenylmethoxy)benzoyl]amino]-3-phenylpropanoyl]amino]ethoxy]ethoxy]ethylamino]-1-oxo-3-phenylpropan-2-yl]-2,3-bis(phenylmethoxy)benzamide
CID 46211303
methyl 3-[2,3-bis(phenylmethoxy)phenyl]-3-oxopropanoate
CID 19929834
N-ethyl-N-hydroxy-2,3-bis(phenylmethoxy)benzamide
CID 14717390
(2S,3R)-3-hydroxy-2-[(2-phenylmethoxybenzoyl)amino]butanoic acid
CID 54368898
N-(2-cyanoethyl)-N-(2-phenylethyl)-2-phenylmethoxybenzamide
CID 54790711
3-hydroxy-2-phenylmethoxybenzoic acid
CID 67658329
N'-benzoyl-2-phenylmethoxybenzohydrazide
CID 4938014

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1,5-dicyanopentyl]-2,3-bis(phenylmethoxy)benzamide?
The IUPAC name of N-[(1S)-1,5-dicyanopentyl]-2,3-bis(phenylmethoxy)benzamide (CID 54362909) is N-[(1S)-1,5-dicyanopentyl]-2,3-bis(phenylmethoxy)benzamide.
What is the SMILES notation for N-[(1S)-1,5-dicyanopentyl]-2,3-bis(phenylmethoxy)benzamide?
The canonical SMILES for N-[(1S)-1,5-dicyanopentyl]-2,3-bis(phenylmethoxy)benzamide is N#CCCCC[C@@H](C#N)NC(=O)c1cccc(OCc2ccccc2)c1OCc1ccccc1.
What is the InChIKey of N-[(1S)-1,5-dicyanopentyl]-2,3-bis(phenylmethoxy)benzamide?
The InChIKey is UNTGIXQQUFDBDB-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H27N3O3/c29-18-9-3-8-15-24(19-30)31-28(32)25-16-10-17-26(33-20-22-11-4-1-5-12-22)27(25)34-21-23-13-6-2-7-14-23/h1-2,4-7,10-14,16-17,24H,3,8-9,15,20-21H2,(H,31,32)/t24-/m0/s1.
What are the key properties of N-[(1S)-1,5-dicyanopentyl]-2,3-bis(phenylmethoxy)benzamide?
N-[(1S)-1,5-dicyanopentyl]-2,3-bis(phenylmethoxy)benzamide has a molecular weight of 453.54 g/mol, XLogP of 5.55, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1,5-dicyanopentyl]-2,3-bis(phenylmethoxy)benzamide is sourced from PubChem (CID 54362909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).