N-[5-[2-[2-[4-[3-(3-cyanophenyl)-4-methoxyphenoxy]phenyl]ethylamino]-2-hydroxyethyl]-2-hydroxyphenyl]formamide

C31H29N3O5 — CID 87777297

IUPACN-[5-[2-[2-[4-[3-(3-cyanophenyl)-4-methoxyphenoxy]phenyl]ethylamino]-2-hydroxyethyl]-2-hydroxyphenyl]formamide
SMILESCOc1ccc(Oc2ccc(CCNC(O)Cc3ccc(O)c(NC=O)c3)cc2)cc1-c1cccc(C#N)c1
InChIInChI=1S/C31H29N3O5/c1-38-30-12-10-26(18-27(30)24-4-2-3-23(15-24)19-32)39-25-8-5-21(6-9-25)13-14-33-31(37)17-22-7-11-29(36)28(16-22)34-20-35/h2-12,15-16,18,20,31,33,36-37H,13-14,17H2,1H3,(H,34,35)
InChIKeyIMMQLGRLKCCZSU-UHFFFAOYSA-N
MW523.59 g/mol
LogP4.99
Rot. Bonds12

About N-[5-[2-[2-[4-[3-(3-cyanophenyl)-4-methoxyphenoxy]phenyl]ethylamino]-2-hydroxyethyl]-2-hydroxyphenyl]formamide

N-[5-[2-[2-[4-[3-(3-cyanophenyl)-4-methoxyphenoxy]phenyl]ethylamino]-2-hydroxyethyl]-2-hydroxyphenyl]formamide (PubChem CID 87777297) has the molecular formula C31H29N3O5 and a molecular weight of 523.59 g/mol. Its IUPAC name is N-[5-[2-[2-[4-[3-(3-cyanophenyl)-4-methoxyphenoxy]phenyl]ethylamino]-2-hydroxyethyl]-2-hydroxyphenyl]formamide.

Molecular Properties

Compound NameN-[5-[2-[2-[4-[3-(3-cyanophenyl)-4-methoxyphenoxy]phenyl]ethylamino]-2-hydroxyethyl]-2-hydroxyphenyl]formamide
PubChem CID87777297
Molecular FormulaC31H29N3O5
Molecular Weight523.59 g/mol
Exact Mass523.21
IUPAC NameN-[5-[2-[2-[4-[3-(3-cyanophenyl)-4-methoxyphenoxy]phenyl]ethylamino]-2-hydroxyethyl]-2-hydroxyphenyl]formamide
SMILESCOc1ccc(Oc2ccc(CCNC(O)Cc3ccc(O)c(NC=O)c3)cc2)cc1-c1cccc(C#N)c1
InChIInChI=1S/C31H29N3O5/c1-38-30-12-10-26(18-27(30)24-4-2-3-23(15-24)19-32)39-25-8-5-21(6-9-25)13-14-33-31(37)17-22-7-11-29(36)28(16-22)34-20-35/h2-12,15-16,18,20,31,33,36-37H,13-14,17H2,1H3,(H,34,35)
InChIKeyIMMQLGRLKCCZSU-UHFFFAOYSA-N
XLogP4.99
TPSA123.84 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.59
LogP ≤ 54.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N-[5-[2-[2-[4-[3-(3-cyanophenyl)-4-methoxyphenoxy]phenyl]ethylamino]-2-hydroxyethyl]-2-hydroxyphenyl]formamide with MolForge

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Related Compounds

5-[2-[2-[4-[3-[3-(2-aminoethyl)phenyl]-4-methoxyphenoxy]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
CID 11606558
4-(2,5-dimethoxyphenyl)-2-[(2-phenylethylamino)methyl]phenol
CID 45488367
3-[3-(ethylaminomethyl)phenyl]-4-methoxybenzonitrile
CID 106951070
3-(2-methoxy-5-methylphenyl)benzonitrile
CID 39245698
2-[4-(4-methoxy-3-phenylphenoxy)phenyl]ethanamine
CID 68544414
3-[1-hydroxy-3-(4-methoxyphenyl)propyl]benzonitrile
CID 115481149
2-methoxy-4-[2-[4-(4-methoxyphenyl)butan-2-ylamino]ethyl]phenol
CID 10806259
tert-butyl N-[[3-(5-cyano-2-methoxyphenyl)phenyl]methyl]carbamate
CID 86607705
N-[2-(3-cyanophenoxy)phenyl]formamide
CID 168652990
N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-(4-phenylbutoxy)phenyl]ethylamino]ethyl]phenyl]formamide
CID 10411388
6-(2,5-dimethoxyphenyl)-2-hydroxycyclohepta-2,4,6-trien-1-one
CID 71476627
5-[(1R)-1-hydroxy-2-[2-[4-(4-methoxy-3-phenylphenoxy)phenyl]ethylamino]ethyl]-8-phenylmethoxy-1H-quinolin-2-one
CID 68545832

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[2-[4-[3-(3-cyanophenyl)-4-methoxyphenoxy]phenyl]ethylamino]-2-hydroxyethyl]-2-hydroxyphenyl]formamide?
The IUPAC name of N-[5-[2-[2-[4-[3-(3-cyanophenyl)-4-methoxyphenoxy]phenyl]ethylamino]-2-hydroxyethyl]-2-hydroxyphenyl]formamide (CID 87777297) is N-[5-[2-[2-[4-[3-(3-cyanophenyl)-4-methoxyphenoxy]phenyl]ethylamino]-2-hydroxyethyl]-2-hydroxyphenyl]formamide.
What is the SMILES notation for N-[5-[2-[2-[4-[3-(3-cyanophenyl)-4-methoxyphenoxy]phenyl]ethylamino]-2-hydroxyethyl]-2-hydroxyphenyl]formamide?
The canonical SMILES for N-[5-[2-[2-[4-[3-(3-cyanophenyl)-4-methoxyphenoxy]phenyl]ethylamino]-2-hydroxyethyl]-2-hydroxyphenyl]formamide is COc1ccc(Oc2ccc(CCNC(O)Cc3ccc(O)c(NC=O)c3)cc2)cc1-c1cccc(C#N)c1.
What is the InChIKey of N-[5-[2-[2-[4-[3-(3-cyanophenyl)-4-methoxyphenoxy]phenyl]ethylamino]-2-hydroxyethyl]-2-hydroxyphenyl]formamide?
The InChIKey is IMMQLGRLKCCZSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O5/c1-38-30-12-10-26(18-27(30)24-4-2-3-23(15-24)19-32)39-25-8-5-21(6-9-25)13-14-33-31(37)17-22-7-11-29(36)28(16-22)34-20-35/h2-12,15-16,18,20,31,33,36-37H,13-14,17H2,1H3,(H,34,35).
What are the key properties of N-[5-[2-[2-[4-[3-(3-cyanophenyl)-4-methoxyphenoxy]phenyl]ethylamino]-2-hydroxyethyl]-2-hydroxyphenyl]formamide?
N-[5-[2-[2-[4-[3-(3-cyanophenyl)-4-methoxyphenoxy]phenyl]ethylamino]-2-hydroxyethyl]-2-hydroxyphenyl]formamide has a molecular weight of 523.59 g/mol, XLogP of 4.99, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[2-[4-[3-(3-cyanophenyl)-4-methoxyphenoxy]phenyl]ethylamino]-2-hydroxyethyl]-2-hydroxyphenyl]formamide is sourced from PubChem (CID 87777297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).