N,N'-bis(2-hydroxyethyl)-2-[4-hydroxy-3-[(2-tetradecoxyphenyl)carbamoyl]naphthalen-1-yl]oxypropanediamide

C38H53N3O8 — CID 22751679

IUPACN,N'-bis(2-hydroxyethyl)-2-[4-hydroxy-3-[(2-tetradecoxyphenyl)carbamoyl]naphthalen-1-yl]oxypropanediamide
SMILESCCCCCCCCCCCCCCOc1ccccc1NC(=O)c1cc(OC(C(=O)NCCO)C(=O)NCCO)c2ccccc2c1O
InChIInChI=1S/C38H53N3O8/c1-2-3-4-5-6-7-8-9-10-11-12-17-26-48-32-21-16-15-20-31(32)41-36(45)30-27-33(28-18-13-14-19-29(28)34(30)44)49-35(37(46)39-22-24-42)38(47)40-23-25-43/h13-16,18-21,27,35,42-44H,2-12,17,22-26H2,1H3,(H,39,46)(H,40,47)(H,41,45)
InChIKeyZDGCSCMLVQHNFM-UHFFFAOYSA-N
MW679.86 g/mol
LogP5.84
Rot. Bonds24

About N,N'-bis(2-hydroxyethyl)-2-[4-hydroxy-3-[(2-tetradecoxyphenyl)carbamoyl]naphthalen-1-yl]oxypropanediamide

N,N'-bis(2-hydroxyethyl)-2-[4-hydroxy-3-[(2-tetradecoxyphenyl)carbamoyl]naphthalen-1-yl]oxypropanediamide (PubChem CID 22751679) has the molecular formula C38H53N3O8 and a molecular weight of 679.86 g/mol. Its IUPAC name is N,N'-bis(2-hydroxyethyl)-2-[4-hydroxy-3-[(2-tetradecoxyphenyl)carbamoyl]naphthalen-1-yl]oxypropanediamide.

Molecular Properties

Compound NameN,N'-bis(2-hydroxyethyl)-2-[4-hydroxy-3-[(2-tetradecoxyphenyl)carbamoyl]naphthalen-1-yl]oxypropanediamide
PubChem CID22751679
Molecular FormulaC38H53N3O8
Molecular Weight679.86 g/mol
Exact Mass679.38
IUPAC NameN,N'-bis(2-hydroxyethyl)-2-[4-hydroxy-3-[(2-tetradecoxyphenyl)carbamoyl]naphthalen-1-yl]oxypropanediamide
SMILESCCCCCCCCCCCCCCOc1ccccc1NC(=O)c1cc(OC(C(=O)NCCO)C(=O)NCCO)c2ccccc2c1O
InChIInChI=1S/C38H53N3O8/c1-2-3-4-5-6-7-8-9-10-11-12-17-26-48-32-21-16-15-20-31(32)41-36(45)30-27-33(28-18-13-14-19-29(28)34(30)44)49-35(37(46)39-22-24-42)38(47)40-23-25-43/h13-16,18-21,27,35,42-44H,2-12,17,22-26H2,1H3,(H,39,46)(H,40,47)(H,41,45)
InChIKeyZDGCSCMLVQHNFM-UHFFFAOYSA-N
XLogP5.84
TPSA166.45 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500679.86
LogP ≤ 55.84
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-[4-hydroxy-3-[(2-tetradecoxyphenyl)carbamoyl]naphthalen-1-yl]sulfanylpropanoic acid
CID 20625908
hexadecyl [3-(hexadecylcarbamoyl)-4-hydroxynaphthalen-1-yl] carbonate
CID 59109670
1-N,4-N-bis(2-butoxyphenyl)benzene-1,4-dicarboxamide
CID 17087319
4-[2-[acetyl(methyl)amino]phenoxy]-N-(2-dodecoxy-5-methylphenyl)-1-hydroxynaphthalene-2-carboxamide
CID 22947457
4-[2-(2,3-dihydroxypropylsulfanyl)ethoxy]-N-hexadecyl-1-hydroxynaphthalene-2-carboxamide
CID 20565542
4-[2-[acetyl(methyl)amino]-4-methylphenoxy]-N-(2-dodecoxy-5-methylphenyl)-1-hydroxynaphthalene-2-carboxamide
CID 22947450
2-[2-[3-(3-dodecoxypropylcarbamoyl)-4-hydroxynaphthalen-1-yl]oxyethoxy]acetic acid
CID 59079335
2-hexoxy-N-[2-(3-phenylpropoxy)phenyl]benzamide
CID 17131458
N-(2-ethoxyphenyl)-4-heptoxybenzamide
CID 4950665
N-dodecyl-1-hydroxy-4-iodonaphthalene-2-carboxamide
CID 23456855
4-(2-butoxy-5-methylphenyl)sulfanyl-N-dodecyl-1-hydroxynaphthalene-2-carboxamide
CID 59109681
4-(4-aminophenoxy)-1-hydroxy-N-(4-octadecoxyphenyl)naphthalene-2-carboxamide
CID 43834944

Frequently Asked Questions

What is the IUPAC name of N,N'-bis(2-hydroxyethyl)-2-[4-hydroxy-3-[(2-tetradecoxyphenyl)carbamoyl]naphthalen-1-yl]oxypropanediamide?
The IUPAC name of N,N'-bis(2-hydroxyethyl)-2-[4-hydroxy-3-[(2-tetradecoxyphenyl)carbamoyl]naphthalen-1-yl]oxypropanediamide (CID 22751679) is N,N'-bis(2-hydroxyethyl)-2-[4-hydroxy-3-[(2-tetradecoxyphenyl)carbamoyl]naphthalen-1-yl]oxypropanediamide.
What is the SMILES notation for N,N'-bis(2-hydroxyethyl)-2-[4-hydroxy-3-[(2-tetradecoxyphenyl)carbamoyl]naphthalen-1-yl]oxypropanediamide?
The canonical SMILES for N,N'-bis(2-hydroxyethyl)-2-[4-hydroxy-3-[(2-tetradecoxyphenyl)carbamoyl]naphthalen-1-yl]oxypropanediamide is CCCCCCCCCCCCCCOc1ccccc1NC(=O)c1cc(OC(C(=O)NCCO)C(=O)NCCO)c2ccccc2c1O.
What is the InChIKey of N,N'-bis(2-hydroxyethyl)-2-[4-hydroxy-3-[(2-tetradecoxyphenyl)carbamoyl]naphthalen-1-yl]oxypropanediamide?
The InChIKey is ZDGCSCMLVQHNFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H53N3O8/c1-2-3-4-5-6-7-8-9-10-11-12-17-26-48-32-21-16-15-20-31(32)41-36(45)30-27-33(28-18-13-14-19-29(28)34(30)44)49-35(37(46)39-22-24-42)38(47)40-23-25-43/h13-16,18-21,27,35,42-44H,2-12,17,22-26H2,1H3,(H,39,46)(H,40,47)(H,41,45).
What are the key properties of N,N'-bis(2-hydroxyethyl)-2-[4-hydroxy-3-[(2-tetradecoxyphenyl)carbamoyl]naphthalen-1-yl]oxypropanediamide?
N,N'-bis(2-hydroxyethyl)-2-[4-hydroxy-3-[(2-tetradecoxyphenyl)carbamoyl]naphthalen-1-yl]oxypropanediamide has a molecular weight of 679.86 g/mol, XLogP of 5.84, 24 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(2-hydroxyethyl)-2-[4-hydroxy-3-[(2-tetradecoxyphenyl)carbamoyl]naphthalen-1-yl]oxypropanediamide is sourced from PubChem (CID 22751679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).