2-[4-[amino-(2,4-dimethoxyphenyl)methyl]phenoxy]-N-[6-(diphenylphosphorylamino)hexan-2-yl]acetamide

C35H42N3O5P — CID 167178896

IUPAC2-[4-[amino-(2,4-dimethoxyphenyl)methyl]phenoxy]-N-[6-(diphenylphosphorylamino)hexan-2-yl]acetamide
SMILESCOc1ccc(C(N)c2ccc(OCC(=O)NC(C)CCCCNP(=O)(c3ccccc3)c3ccccc3)cc2)c(OC)c1
InChIInChI=1S/C35H42N3O5P/c1-26(12-10-11-23-37-44(40,30-13-6-4-7-14-30)31-15-8-5-9-16-31)38-34(39)25-43-28-19-17-27(18-20-28)35(36)32-22-21-29(41-2)24-33(32)42-3/h4-9,13-22,24,26,35H,10-12,23,25,36H2,1-3H3,(H,37,40)(H,38,39)
InChIKeyHNXFBXVGTUIPLG-UHFFFAOYSA-N
MW615.71 g/mol
LogP5.32
Rot. Bonds16

About 2-[4-[amino-(2,4-dimethoxyphenyl)methyl]phenoxy]-N-[6-(diphenylphosphorylamino)hexan-2-yl]acetamide

2-[4-[amino-(2,4-dimethoxyphenyl)methyl]phenoxy]-N-[6-(diphenylphosphorylamino)hexan-2-yl]acetamide (PubChem CID 167178896) has the molecular formula C35H42N3O5P and a molecular weight of 615.71 g/mol. Its IUPAC name is 2-[4-[amino-(2,4-dimethoxyphenyl)methyl]phenoxy]-N-[6-(diphenylphosphorylamino)hexan-2-yl]acetamide.

Molecular Properties

Compound Name2-[4-[amino-(2,4-dimethoxyphenyl)methyl]phenoxy]-N-[6-(diphenylphosphorylamino)hexan-2-yl]acetamide
PubChem CID167178896
Molecular FormulaC35H42N3O5P
Molecular Weight615.71 g/mol
Exact Mass615.29
IUPAC Name2-[4-[amino-(2,4-dimethoxyphenyl)methyl]phenoxy]-N-[6-(diphenylphosphorylamino)hexan-2-yl]acetamide
SMILESCOc1ccc(C(N)c2ccc(OCC(=O)NC(C)CCCCNP(=O)(c3ccccc3)c3ccccc3)cc2)c(OC)c1
InChIInChI=1S/C35H42N3O5P/c1-26(12-10-11-23-37-44(40,30-13-6-4-7-14-30)31-15-8-5-9-16-31)38-34(39)25-43-28-19-17-27(18-20-28)35(36)32-22-21-29(41-2)24-33(32)42-3/h4-9,13-22,24,26,35H,10-12,23,25,36H2,1-3H3,(H,37,40)(H,38,39)
InChIKeyHNXFBXVGTUIPLG-UHFFFAOYSA-N
XLogP5.32
TPSA111.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.71
LogP ≤ 55.32
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'}

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Related Compounds

cyclododecyl 2-[4-[amino-(2,4-dimethoxyphenyl)methyl]phenoxy]acetate
CID 170553129
2-[2-[(1S)-1-aminoethyl]-5-methoxyphenoxy]-N-(1-methoxypropan-2-yl)acetamide
CID 82000074
2-[4-[1-(2,4-dimethoxyphenyl)ethyl]phenoxy]acetic acid
CID 20678011
methyl (2R)-2,6-bis[(2-phenoxyacetyl)amino]hexanoate
CID 7897076
N-[bis(4-methylphenyl)methyl]-2-[4-[(2,4-dimethoxyphenyl)-(methylamino)methyl]phenoxy]acetamide
CID 142609037
2-(4-methoxyphenoxy)-N-[(1R)-1-phenylethyl]acetamide
CID 836085
N-(1-aminopropan-2-yl)-2-(4-methoxyphenoxy)acetamide
CID 110834177
(2,4-dimethoxyphenyl)-[4-(2-methylpropyl)phenyl]methanamine
CID 43825039
9H-fluoren-9-ylmethyl N-[(2S)-1-[[[4-[2-[bis(4-methylphenyl)methylamino]-2-oxoethoxy]phenyl]-(2,4-dimethoxyphenyl)methyl]amino]-1-oxopropan-2-yl]carbamate
CID 51341211
N-(1-aminopropan-2-yl)-2-phenoxyacetamide
CID 63732380
N-[(2R)-1-hydroxypropan-2-yl]-2-(4-methoxyphenoxy)acetamide
CID 79031134
2-[2-(1-aminoethyl)-5-methoxyphenoxy]-N-(3-methoxypropyl)acetamide
CID 82000191

Frequently Asked Questions

What is the IUPAC name of 2-[4-[amino-(2,4-dimethoxyphenyl)methyl]phenoxy]-N-[6-(diphenylphosphorylamino)hexan-2-yl]acetamide?
The IUPAC name of 2-[4-[amino-(2,4-dimethoxyphenyl)methyl]phenoxy]-N-[6-(diphenylphosphorylamino)hexan-2-yl]acetamide (CID 167178896) is 2-[4-[amino-(2,4-dimethoxyphenyl)methyl]phenoxy]-N-[6-(diphenylphosphorylamino)hexan-2-yl]acetamide.
What is the SMILES notation for 2-[4-[amino-(2,4-dimethoxyphenyl)methyl]phenoxy]-N-[6-(diphenylphosphorylamino)hexan-2-yl]acetamide?
The canonical SMILES for 2-[4-[amino-(2,4-dimethoxyphenyl)methyl]phenoxy]-N-[6-(diphenylphosphorylamino)hexan-2-yl]acetamide is COc1ccc(C(N)c2ccc(OCC(=O)NC(C)CCCCNP(=O)(c3ccccc3)c3ccccc3)cc2)c(OC)c1.
What is the InChIKey of 2-[4-[amino-(2,4-dimethoxyphenyl)methyl]phenoxy]-N-[6-(diphenylphosphorylamino)hexan-2-yl]acetamide?
The InChIKey is HNXFBXVGTUIPLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N3O5P/c1-26(12-10-11-23-37-44(40,30-13-6-4-7-14-30)31-15-8-5-9-16-31)38-34(39)25-43-28-19-17-27(18-20-28)35(36)32-22-21-29(41-2)24-33(32)42-3/h4-9,13-22,24,26,35H,10-12,23,25,36H2,1-3H3,(H,37,40)(H,38,39).
What are the key properties of 2-[4-[amino-(2,4-dimethoxyphenyl)methyl]phenoxy]-N-[6-(diphenylphosphorylamino)hexan-2-yl]acetamide?
2-[4-[amino-(2,4-dimethoxyphenyl)methyl]phenoxy]-N-[6-(diphenylphosphorylamino)hexan-2-yl]acetamide has a molecular weight of 615.71 g/mol, XLogP of 5.32, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[amino-(2,4-dimethoxyphenyl)methyl]phenoxy]-N-[6-(diphenylphosphorylamino)hexan-2-yl]acetamide is sourced from PubChem (CID 167178896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).