N-[2-hydroxy-5-[hydroxy-[5-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]methyl]phenyl]formamide

C21H26N2O4 — CID 57118675

IUPACN-[2-hydroxy-5-[hydroxy-[5-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]methyl]phenyl]formamide
SMILESCOc1ccc(CCC2CCC(C(O)c3ccc(O)c(NC=O)c3)N2)cc1
InChIInChI=1S/C21H26N2O4/c1-27-17-8-3-14(4-9-17)2-6-16-7-10-18(23-16)21(26)15-5-11-20(25)19(12-15)22-13-24/h3-5,8-9,11-13,16,18,21,23,25-26H,2,6-7,10H2,1H3,(H,22,24)
InChIKeyWZXVNJMZDNDPOW-UHFFFAOYSA-N
MW370.45 g/mol
LogP2.76
Rot. Bonds8

About N-[2-hydroxy-5-[hydroxy-[5-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]methyl]phenyl]formamide

N-[2-hydroxy-5-[hydroxy-[5-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]methyl]phenyl]formamide (PubChem CID 57118675) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is N-[2-hydroxy-5-[hydroxy-[5-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]methyl]phenyl]formamide.

Molecular Properties

Compound NameN-[2-hydroxy-5-[hydroxy-[5-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]methyl]phenyl]formamide
PubChem CID57118675
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC NameN-[2-hydroxy-5-[hydroxy-[5-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]methyl]phenyl]formamide
SMILESCOc1ccc(CCC2CCC(C(O)c3ccc(O)c(NC=O)c3)N2)cc1
InChIInChI=1S/C21H26N2O4/c1-27-17-8-3-14(4-9-17)2-6-16-7-10-18(23-16)21(26)15-5-11-20(25)19(12-15)22-13-24/h3-5,8-9,11-13,16,18,21,23,25-26H,2,6-7,10H2,1H3,(H,22,24)
InChIKeyWZXVNJMZDNDPOW-UHFFFAOYSA-N
XLogP2.76
TPSA90.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 52.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

4-[2-[5-[(3,4-dimethoxyphenyl)-hydroxymethyl]pyrrolidin-2-yl]ethyl]-2-methylsulfanylphenol;hydrochloride
CID 70526632
N-[5-[2-[[1,1,1,2,3,3-hexadeuterio-3-(4-methoxyphenyl)propan-2-yl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide
CID 45039298
(E)-but-2-enedioic acid;bis(N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[[(2S)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]phenyl]formamide)
CID 66509068
(E)-but-2-enedioic acid;bis(N-[2-hydroxy-5-[1-hydroxy-2-[1-(4-methoxyphenyl)propan-2-yl-methylamino]ethyl]phenyl]formamide)
CID 169443535
(2R,3R)-2,3-dihydroxybutanedioic acid;N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[[(2S)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]phenyl]formamide
CID 123134656
2-amino-4-[1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]phenol;N-[2-hydroxy-5-[1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]phenyl]formamide
CID 159413933
N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[[(2R)-1-[4-(trideuterio(113C)methoxy)phenyl]propan-2-yl]amino]ethyl]phenyl]formamide
CID 76973568
(S)-(5-fluoro-3-pyridinyl)-[(2R,5R)-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-yl]methanol;dihydrochloride
CID 171782598
N-[2-hydroxy-5-[(1R)-1-hydroxy-1-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]phenyl]formamide
CID 89251105
(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;N-[2-hydroxy-5-[1-hydroxy-2-[1-(4-methoxyphenyl)propan-2-ylamino]ethyl]phenyl]formamide
CID 86293364
N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-(4-phenylbutoxy)phenyl]ethylamino]ethyl]phenyl]formamide
CID 10411388
(E)-but-2-enedioic acid;N-[2-hydroxy-5-[1,2,2-trideuterio-1-hydroxy-2-[1-[4-(trideuteriomethoxy)phenyl]propan-2-ylamino]ethyl]phenyl]formamide
CID 172653229

Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-5-[hydroxy-[5-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]methyl]phenyl]formamide?
The IUPAC name of N-[2-hydroxy-5-[hydroxy-[5-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]methyl]phenyl]formamide (CID 57118675) is N-[2-hydroxy-5-[hydroxy-[5-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]methyl]phenyl]formamide.
What is the SMILES notation for N-[2-hydroxy-5-[hydroxy-[5-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]methyl]phenyl]formamide?
The canonical SMILES for N-[2-hydroxy-5-[hydroxy-[5-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]methyl]phenyl]formamide is COc1ccc(CCC2CCC(C(O)c3ccc(O)c(NC=O)c3)N2)cc1.
What is the InChIKey of N-[2-hydroxy-5-[hydroxy-[5-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]methyl]phenyl]formamide?
The InChIKey is WZXVNJMZDNDPOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-27-17-8-3-14(4-9-17)2-6-16-7-10-18(23-16)21(26)15-5-11-20(25)19(12-15)22-13-24/h3-5,8-9,11-13,16,18,21,23,25-26H,2,6-7,10H2,1H3,(H,22,24).
What are the key properties of N-[2-hydroxy-5-[hydroxy-[5-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]methyl]phenyl]formamide?
N-[2-hydroxy-5-[hydroxy-[5-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]methyl]phenyl]formamide has a molecular weight of 370.45 g/mol, XLogP of 2.76, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-5-[hydroxy-[5-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]methyl]phenyl]formamide is sourced from PubChem (CID 57118675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).