3-[[di(propan-2-yl)amino]-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]oxyhexoxy]phosphanyl]oxypropanenitrile

C35H48N3O4P — CID 15451528

IUPAC3-[[di(propan-2-yl)amino]-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]oxyhexoxy]phosphanyl]oxypropanenitrile
SMILESCOc1ccc(C(NOCCCCCCOP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C35H48N3O4P/c1-29(2)38(30(3)4)43(42-28-16-25-36)41-27-15-7-6-14-26-40-37-35(31-17-10-8-11-18-31,32-19-12-9-13-20-32)33-21-23-34(39-5)24-22-33/h8-13,17-24,29-30,37H,6-7,14-16,26-28H2,1-5H3
InChIKeyIATDNWNMAMBCCK-UHFFFAOYSA-N
MW605.76 g/mol
LogP8.36
Rot. Bonds20

About 3-[[di(propan-2-yl)amino]-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]oxyhexoxy]phosphanyl]oxypropanenitrile

3-[[di(propan-2-yl)amino]-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]oxyhexoxy]phosphanyl]oxypropanenitrile (PubChem CID 15451528) has the molecular formula C35H48N3O4P and a molecular weight of 605.76 g/mol. Its IUPAC name is 3-[[di(propan-2-yl)amino]-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]oxyhexoxy]phosphanyl]oxypropanenitrile.

Molecular Properties

Compound Name3-[[di(propan-2-yl)amino]-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]oxyhexoxy]phosphanyl]oxypropanenitrile
PubChem CID15451528
Molecular FormulaC35H48N3O4P
Molecular Weight605.76 g/mol
Exact Mass605.34
IUPAC Name3-[[di(propan-2-yl)amino]-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]oxyhexoxy]phosphanyl]oxypropanenitrile
SMILESCOc1ccc(C(NOCCCCCCOP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C35H48N3O4P/c1-29(2)38(30(3)4)43(42-28-16-25-36)41-27-15-7-6-14-26-40-37-35(31-17-10-8-11-18-31,32-19-12-9-13-20-32)33-21-23-34(39-5)24-22-33/h8-13,17-24,29-30,37H,6-7,14-16,26-28H2,1-5H3
InChIKeyIATDNWNMAMBCCK-UHFFFAOYSA-N
XLogP8.36
TPSA75.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.76
LogP ≤ 58.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[[di(propan-2-yl)amino]-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]oxyhexoxy]phosphanyl]oxypropanenitrile 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-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 10303642
3-[[di(propan-2-yl)amino]-[2-[2-[(4-methoxyphenyl)-diphenylmethoxy]ethyldisulfanyl]ethoxy]phosphanyl]oxypropanenitrile
CID 166138054
3-[[10-[bis(4-methoxyphenyl)-phenylmethoxy]-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]decoxy]-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 170904788
3-[2-[2-[bis(4-methoxyphenyl)-phenylmethyl]sulfanylethyldisulfanyl]ethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 166138055
3-[[(2R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 58798161
6-N-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propyl]-2-N-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]-9,10-dioxoanthracene-2,6-disulfonamide
CID 102325768
[4-[bis(4-methoxyphenyl)-phenylmethoxy]-1,1-bis(4-chlorophenyl)butyl] N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]carbamate
CID 59510431
6-[[bis(4-methoxyphenyl)-phenylmethyl]amino]oxyhexan-1-ol
CID 101065100
N-[3-[4-[bis(4-methoxyphenyl)-phenylmethoxy]butyl-(2,2,2-trifluoroacetyl)amino]propyl]-2,2,2-trifluoro-N-propylacetamide;N-[3-[4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxybutyl-(2,2,2-trifluoroacetyl)amino]propyl]-2,2,2-trifluoro-N-propylacetamide
CID 161479606
3-[[di(propan-2-yl)amino]-[2-(4-iodophenyl)-2,2-bis(4-methoxyphenyl)ethoxy]phosphanyl]oxypropanenitrile
CID 177062786
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-[[(2R,3S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]oxolan-2-yl]methoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 10189291

Frequently Asked Questions

What is the IUPAC name of 3-[[di(propan-2-yl)amino]-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]oxyhexoxy]phosphanyl]oxypropanenitrile?
The IUPAC name of 3-[[di(propan-2-yl)amino]-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]oxyhexoxy]phosphanyl]oxypropanenitrile (CID 15451528) is 3-[[di(propan-2-yl)amino]-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]oxyhexoxy]phosphanyl]oxypropanenitrile.
What is the SMILES notation for 3-[[di(propan-2-yl)amino]-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]oxyhexoxy]phosphanyl]oxypropanenitrile?
The canonical SMILES for 3-[[di(propan-2-yl)amino]-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]oxyhexoxy]phosphanyl]oxypropanenitrile is COc1ccc(C(NOCCCCCCOP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 3-[[di(propan-2-yl)amino]-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]oxyhexoxy]phosphanyl]oxypropanenitrile?
The InChIKey is IATDNWNMAMBCCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48N3O4P/c1-29(2)38(30(3)4)43(42-28-16-25-36)41-27-15-7-6-14-26-40-37-35(31-17-10-8-11-18-31,32-19-12-9-13-20-32)33-21-23-34(39-5)24-22-33/h8-13,17-24,29-30,37H,6-7,14-16,26-28H2,1-5H3.
What are the key properties of 3-[[di(propan-2-yl)amino]-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]oxyhexoxy]phosphanyl]oxypropanenitrile?
3-[[di(propan-2-yl)amino]-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]oxyhexoxy]phosphanyl]oxypropanenitrile has a molecular weight of 605.76 g/mol, XLogP of 8.36, 20 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[di(propan-2-yl)amino]-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]oxyhexoxy]phosphanyl]oxypropanenitrile is sourced from PubChem (CID 15451528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).