3-[[di(propan-2-yl)amino]-dihydroxy-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexyl]-λ5-phosphanyl]propanenitrile

C35H50N3O3P — CID 66955379

IUPAC3-[[di(propan-2-yl)amino]-dihydroxy-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexyl]-λ5-phosphanyl]propanenitrile
SMILESCOc1ccc(C(NCCCCCCP(O)(O)(CCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C35H50N3O3P/c1-29(2)38(30(3)4)42(39,40,28-16-25-36)27-15-7-6-14-26-37-35(31-17-10-8-11-18-31,32-19-12-9-13-20-32)33-21-23-34(41-5)24-22-33/h8-13,17-24,29-30,37,39-40H,6-7,14-16,26-28H2,1-5H3
InChIKeyDPOBABRKDAAGLP-UHFFFAOYSA-N
MW591.78 g/mol
LogP7.45
Rot. Bonds17

About 3-[[di(propan-2-yl)amino]-dihydroxy-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexyl]-λ5-phosphanyl]propanenitrile

3-[[di(propan-2-yl)amino]-dihydroxy-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexyl]-λ5-phosphanyl]propanenitrile (PubChem CID 66955379) has the molecular formula C35H50N3O3P and a molecular weight of 591.78 g/mol. Its IUPAC name is 3-[[di(propan-2-yl)amino]-dihydroxy-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexyl]-λ5-phosphanyl]propanenitrile.

Molecular Properties

Compound Name3-[[di(propan-2-yl)amino]-dihydroxy-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexyl]-λ5-phosphanyl]propanenitrile
PubChem CID66955379
Molecular FormulaC35H50N3O3P
Molecular Weight591.78 g/mol
Exact Mass591.36
IUPAC Name3-[[di(propan-2-yl)amino]-dihydroxy-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexyl]-λ5-phosphanyl]propanenitrile
SMILESCOc1ccc(C(NCCCCCCP(O)(O)(CCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C35H50N3O3P/c1-29(2)38(30(3)4)42(39,40,28-16-25-36)27-15-7-6-14-26-37-35(31-17-10-8-11-18-31,32-19-12-9-13-20-32)33-21-23-34(41-5)24-22-33/h8-13,17-24,29-30,37,39-40H,6-7,14-16,26-28H2,1-5H3
InChIKeyDPOBABRKDAAGLP-UHFFFAOYSA-N
XLogP7.45
TPSA88.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.78
LogP ≤ 57.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 3-[[di(propan-2-yl)amino]-dihydroxy-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexyl]-λ5-phosphanyl]propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-[3,3-bis(4-methoxyphenyl)-3-phenylpropyl]sulfonylethyl-[di(propan-2-yl)amino]-dihydroxy-λ5-phosphanyl]propanenitrile
CID 70018827
3-[2-[(2,3-dimethoxyphenyl)-diphenylmethoxy]ethyl-[di(propan-2-yl)amino]-dihydroxy-λ5-phosphanyl]propanenitrile
CID 66869908
3-[[di(propan-2-yl)amino]-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]oxyhexoxy]phosphanyl]oxypropanenitrile
CID 15451528
1,3-bis[[(4-methoxyphenyl)-diphenylmethyl]amino]propan-2-ol
CID 10579918
2-[1-methoxy-6-(tritylamino)hexylidene]propanedinitrile
CID 15406053
N-[1-[4-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxybutoxy]-5-methoxy-2-nitrophenyl]ethyl]-11-[[(4-methoxyphenyl)-diphenylmethyl]amino]undecanamide
CID 16724910
3-[6-[[bis(4-methoxyphenyl)-(4-methylsulfinylphenyl)methyl]amino]hexoxy]-3-[di(propan-2-yl)amino]phosphanyloxypropanenitrile
CID 69049565
N-benzyl-1,1-bis(4-methoxyphenyl)-1-phenylmethan(15N)amine
CID 11795851
N'-trityl-N-[4-[7-(tritylamino)heptylamino]butyl]heptane-1,7-diamine
CID 101358103
3-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 10303642
6-[[bis(4-methoxyphenyl)-phenylmethyl]amino]oxyhexan-1-ol
CID 101065100
(2R)-2-(4-methoxyphenyl)-3-methyl-2-phenylbutanenitrile
CID 134956914

Frequently Asked Questions

What is the IUPAC name of 3-[[di(propan-2-yl)amino]-dihydroxy-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexyl]-λ5-phosphanyl]propanenitrile?
The IUPAC name of 3-[[di(propan-2-yl)amino]-dihydroxy-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexyl]-λ5-phosphanyl]propanenitrile (CID 66955379) is 3-[[di(propan-2-yl)amino]-dihydroxy-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexyl]-λ5-phosphanyl]propanenitrile.
What is the SMILES notation for 3-[[di(propan-2-yl)amino]-dihydroxy-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexyl]-λ5-phosphanyl]propanenitrile?
The canonical SMILES for 3-[[di(propan-2-yl)amino]-dihydroxy-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexyl]-λ5-phosphanyl]propanenitrile is COc1ccc(C(NCCCCCCP(O)(O)(CCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 3-[[di(propan-2-yl)amino]-dihydroxy-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexyl]-λ5-phosphanyl]propanenitrile?
The InChIKey is DPOBABRKDAAGLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H50N3O3P/c1-29(2)38(30(3)4)42(39,40,28-16-25-36)27-15-7-6-14-26-37-35(31-17-10-8-11-18-31,32-19-12-9-13-20-32)33-21-23-34(41-5)24-22-33/h8-13,17-24,29-30,37,39-40H,6-7,14-16,26-28H2,1-5H3.
What are the key properties of 3-[[di(propan-2-yl)amino]-dihydroxy-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexyl]-λ5-phosphanyl]propanenitrile?
3-[[di(propan-2-yl)amino]-dihydroxy-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexyl]-λ5-phosphanyl]propanenitrile has a molecular weight of 591.78 g/mol, XLogP of 7.45, 17 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[di(propan-2-yl)amino]-dihydroxy-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexyl]-λ5-phosphanyl]propanenitrile is sourced from PubChem (CID 66955379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).