N-[2-(3,4-dihydroxyphenyl)ethyl]-N-[4-(4-hydroxyphenyl)butan-2-yl]nitrous amide

C18H22N2O4 — CID 171390088

IUPACN-[2-(3,4-dihydroxyphenyl)ethyl]-N-[4-(4-hydroxyphenyl)butan-2-yl]nitrous amide
SMILESCC(CCc1ccc(O)cc1)N(CCc1ccc(O)c(O)c1)N=O
InChIInChI=1S/C18H22N2O4/c1-13(2-3-14-4-7-16(21)8-5-14)20(19-24)11-10-15-6-9-17(22)18(23)12-15/h4-9,12-13,21-23H,2-3,10-11H2,1H3
InChIKeyNQRXVRKDRWZQRV-UHFFFAOYSA-N
MW330.38 g/mol
LogP3.35
Rot. Bonds8

About N-[2-(3,4-dihydroxyphenyl)ethyl]-N-[4-(4-hydroxyphenyl)butan-2-yl]nitrous amide

N-[2-(3,4-dihydroxyphenyl)ethyl]-N-[4-(4-hydroxyphenyl)butan-2-yl]nitrous amide (PubChem CID 171390088) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is N-[2-(3,4-dihydroxyphenyl)ethyl]-N-[4-(4-hydroxyphenyl)butan-2-yl]nitrous amide.

Molecular Properties

Compound NameN-[2-(3,4-dihydroxyphenyl)ethyl]-N-[4-(4-hydroxyphenyl)butan-2-yl]nitrous amide
PubChem CID171390088
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC NameN-[2-(3,4-dihydroxyphenyl)ethyl]-N-[4-(4-hydroxyphenyl)butan-2-yl]nitrous amide
SMILESCC(CCc1ccc(O)cc1)N(CCc1ccc(O)c(O)c1)N=O
InChIInChI=1S/C18H22N2O4/c1-13(2-3-14-4-7-16(21)8-5-14)20(19-24)11-10-15-6-9-17(22)18(23)12-15/h4-9,12-13,21-23H,2-3,10-11H2,1H3
InChIKeyNQRXVRKDRWZQRV-UHFFFAOYSA-N
XLogP3.35
TPSA93.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[2-[4-(4-hydroxyphenyl)butan-2-yl-methylamino]ethyl]benzene-1,2-diol
CID 143733640
hydron;4-[2-[4-(4-hydroxyphenyl)butan-2-ylamino]ethyl]benzene-1,2-diol;chloride
CID 54759025
1-(3,4-dihydroxyphenyl)-5-(4-hydroxyphenyl)pentan-3-one
CID 56847287
4-[4-(4-hydroxyphenyl)butan-2-yl-methylamino]butanoic acid
CID 65067870
4-[2-(dimethylamino)ethyl]benzene-1,2-diol;hydrobromide
CID 71442477
4-[3-[(3-amino-4-methylpentyl)-methylamino]butyl]phenol
CID 115317129
3-[4-(4-hydroxyphenyl)butan-2-yl-methylamino]-2-methylpropanoic acid
CID 65067286
4-(3-methylpentyl)phenol
CID 57225129
4-[2-[ethyl(propyl)amino]ethyl]benzene-1,2-diol;hydrochloride
CID 90672365
4-[4-(4-hydroxyphenyl)butan-2-yl-propan-2-ylamino]butanoic acid
CID 65058434
2-[4-(4-hydroxyphenyl)butan-2-yl-propan-2-ylamino]acetamide
CID 82978784
4-(3,5-dimethyloctyl)phenol
CID 174906830

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydroxyphenyl)ethyl]-N-[4-(4-hydroxyphenyl)butan-2-yl]nitrous amide?
The IUPAC name of N-[2-(3,4-dihydroxyphenyl)ethyl]-N-[4-(4-hydroxyphenyl)butan-2-yl]nitrous amide (CID 171390088) is N-[2-(3,4-dihydroxyphenyl)ethyl]-N-[4-(4-hydroxyphenyl)butan-2-yl]nitrous amide.
What is the SMILES notation for N-[2-(3,4-dihydroxyphenyl)ethyl]-N-[4-(4-hydroxyphenyl)butan-2-yl]nitrous amide?
The canonical SMILES for N-[2-(3,4-dihydroxyphenyl)ethyl]-N-[4-(4-hydroxyphenyl)butan-2-yl]nitrous amide is CC(CCc1ccc(O)cc1)N(CCc1ccc(O)c(O)c1)N=O.
What is the InChIKey of N-[2-(3,4-dihydroxyphenyl)ethyl]-N-[4-(4-hydroxyphenyl)butan-2-yl]nitrous amide?
The InChIKey is NQRXVRKDRWZQRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-13(2-3-14-4-7-16(21)8-5-14)20(19-24)11-10-15-6-9-17(22)18(23)12-15/h4-9,12-13,21-23H,2-3,10-11H2,1H3.
What are the key properties of N-[2-(3,4-dihydroxyphenyl)ethyl]-N-[4-(4-hydroxyphenyl)butan-2-yl]nitrous amide?
N-[2-(3,4-dihydroxyphenyl)ethyl]-N-[4-(4-hydroxyphenyl)butan-2-yl]nitrous amide has a molecular weight of 330.38 g/mol, XLogP of 3.35, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydroxyphenyl)ethyl]-N-[4-(4-hydroxyphenyl)butan-2-yl]nitrous amide is sourced from PubChem (CID 171390088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).