azane;3-[3-(3-decoxyphenyl)propanoyl-[(4-methoxyphenyl)methyl]amino]propylphosphonic acid

C30H52N3O6P — CID 175900304

IUPACazane;3-[3-(3-decoxyphenyl)propanoyl-[(4-methoxyphenyl)methyl]amino]propylphosphonic acid
SMILESCCCCCCCCCCOc1cccc(CCC(=O)N(CCCP(=O)(O)O)Cc2ccc(OC)cc2)c1.N.N
InChIInChI=1S/C30H46NO6P.2H3N/c1-3-4-5-6-7-8-9-10-22-37-29-14-11-13-26(24-29)17-20-30(32)31(21-12-23-38(33,34)35)25-27-15-18-28(36-2)19-16-27;;/h11,13-16,18-19,24H,3-10,12,17,20-23,25H2,1-2H3,(H2,33,34,35);2*1H3
InChIKeyKZDILOHRFOLZPK-UHFFFAOYSA-N
MW581.74 g/mol
LogP7.07
Rot. Bonds20

About azane;3-[3-(3-decoxyphenyl)propanoyl-[(4-methoxyphenyl)methyl]amino]propylphosphonic acid

azane;3-[3-(3-decoxyphenyl)propanoyl-[(4-methoxyphenyl)methyl]amino]propylphosphonic acid (PubChem CID 175900304) has the molecular formula C30H52N3O6P and a molecular weight of 581.74 g/mol. Its IUPAC name is azane;3-[3-(3-decoxyphenyl)propanoyl-[(4-methoxyphenyl)methyl]amino]propylphosphonic acid.

Molecular Properties

Compound Nameazane;3-[3-(3-decoxyphenyl)propanoyl-[(4-methoxyphenyl)methyl]amino]propylphosphonic acid
PubChem CID175900304
Molecular FormulaC30H52N3O6P
Molecular Weight581.74 g/mol
Exact Mass581.36
IUPAC Nameazane;3-[3-(3-decoxyphenyl)propanoyl-[(4-methoxyphenyl)methyl]amino]propylphosphonic acid
SMILESCCCCCCCCCCOc1cccc(CCC(=O)N(CCCP(=O)(O)O)Cc2ccc(OC)cc2)c1.N.N
InChIInChI=1S/C30H46NO6P.2H3N/c1-3-4-5-6-7-8-9-10-22-37-29-14-11-13-26(24-29)17-20-30(32)31(21-12-23-38(33,34)35)25-27-15-18-28(36-2)19-16-27;;/h11,13-16,18-19,24H,3-10,12,17,20-23,25H2,1-2H3,(H2,33,34,35);2*1H3
InChIKeyKZDILOHRFOLZPK-UHFFFAOYSA-N
XLogP7.07
TPSA166.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.74
LogP ≤ 57.07
H-Bond Donors ≤ 54
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

2-[3-(3-decoxyphenyl)propanoyl-(pyridin-4-ylmethyl)amino]ethyl dihydrogen phosphate
CID 168720699
3-(3-methoxyphenyl)-N,N-dipropylpropanamide
CID 86913065
2-(4-butoxyphenoxy)-N-[2-(dimethylamino)ethyl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 21119889
4-(3-pentadecylphenoxy)butanamide
CID 22354511
2-[5-[2-chloro-5-(4-phenylbutoxy)phenyl]pentanoyl-[(4-methoxyphenyl)methyl]amino]ethyl dihydrogen phosphate
CID 168720688
2-[(4-chlorophenyl)methyl-[3-(3-methoxyphenyl)propanoyl]amino]acetic acid
CID 119193500
N-(3-aminopropyl)-N-benzyl-3-(3,5-dimethoxyphenyl)propanamide
CID 120648289
2-(4-butoxyphenoxy)-N-[2-(diethylamino)ethyl]-N-[(3-methoxyphenyl)methyl]acetamide;hydrochloride
CID 21119882
methyl 3-(3-hexoxyphenyl)propanoate;3-phenylpropanoic acid
CID 175110743
3-(3-methoxyphenyl)-N-(2-phenylethyl)-N-(pyridin-3-ylmethyl)propanamide
CID 60558316
2-(3-octoxyphenyl)ethanol
CID 141227544
1-methoxy-3-nonadecylbenzene
CID 154507578

Frequently Asked Questions

What is the IUPAC name of azane;3-[3-(3-decoxyphenyl)propanoyl-[(4-methoxyphenyl)methyl]amino]propylphosphonic acid?
The IUPAC name of azane;3-[3-(3-decoxyphenyl)propanoyl-[(4-methoxyphenyl)methyl]amino]propylphosphonic acid (CID 175900304) is azane;3-[3-(3-decoxyphenyl)propanoyl-[(4-methoxyphenyl)methyl]amino]propylphosphonic acid.
What is the SMILES notation for azane;3-[3-(3-decoxyphenyl)propanoyl-[(4-methoxyphenyl)methyl]amino]propylphosphonic acid?
The canonical SMILES for azane;3-[3-(3-decoxyphenyl)propanoyl-[(4-methoxyphenyl)methyl]amino]propylphosphonic acid is CCCCCCCCCCOc1cccc(CCC(=O)N(CCCP(=O)(O)O)Cc2ccc(OC)cc2)c1.N.N.
What is the InChIKey of azane;3-[3-(3-decoxyphenyl)propanoyl-[(4-methoxyphenyl)methyl]amino]propylphosphonic acid?
The InChIKey is KZDILOHRFOLZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46NO6P.2H3N/c1-3-4-5-6-7-8-9-10-22-37-29-14-11-13-26(24-29)17-20-30(32)31(21-12-23-38(33,34)35)25-27-15-18-28(36-2)19-16-27;;/h11,13-16,18-19,24H,3-10,12,17,20-23,25H2,1-2H3,(H2,33,34,35);2*1H3.
What are the key properties of azane;3-[3-(3-decoxyphenyl)propanoyl-[(4-methoxyphenyl)methyl]amino]propylphosphonic acid?
azane;3-[3-(3-decoxyphenyl)propanoyl-[(4-methoxyphenyl)methyl]amino]propylphosphonic acid has a molecular weight of 581.74 g/mol, XLogP of 7.07, 20 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azane;3-[3-(3-decoxyphenyl)propanoyl-[(4-methoxyphenyl)methyl]amino]propylphosphonic acid is sourced from PubChem (CID 175900304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).