(2S)-1-[[4-[[5-(4-hydroxyphenyl)-1,3-diazinan-2-yl]amino]phenyl]methyl]-N,N-dimethylpyrrolidine-2-carboxamide

C24H33N5O2 — CID 143432479

IUPAC(2S)-1-[[4-[[5-(4-hydroxyphenyl)-1,3-diazinan-2-yl]amino]phenyl]methyl]-N,N-dimethylpyrrolidine-2-carboxamide
SMILESCN(C)C(=O)[C@@H]1CCCN1Cc1ccc(NC2NCC(c3ccc(O)cc3)CN2)cc1
InChIInChI=1S/C24H33N5O2/c1-28(2)23(31)22-4-3-13-29(22)16-17-5-9-20(10-6-17)27-24-25-14-19(15-26-24)18-7-11-21(30)12-8-18/h5-12,19,22,24-27,30H,3-4,13-16H2,1-2H3/t19?,22-,24?/m0/s1
InChIKeySIYNJQYNWMGBPE-GJFCNDCISA-N
MW423.56 g/mol
LogP2.12
Rot. Bonds6

About (2S)-1-[[4-[[5-(4-hydroxyphenyl)-1,3-diazinan-2-yl]amino]phenyl]methyl]-N,N-dimethylpyrrolidine-2-carboxamide

(2S)-1-[[4-[[5-(4-hydroxyphenyl)-1,3-diazinan-2-yl]amino]phenyl]methyl]-N,N-dimethylpyrrolidine-2-carboxamide (PubChem CID 143432479) has the molecular formula C24H33N5O2 and a molecular weight of 423.56 g/mol. Its IUPAC name is (2S)-1-[[4-[[5-(4-hydroxyphenyl)-1,3-diazinan-2-yl]amino]phenyl]methyl]-N,N-dimethylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[[4-[[5-(4-hydroxyphenyl)-1,3-diazinan-2-yl]amino]phenyl]methyl]-N,N-dimethylpyrrolidine-2-carboxamide
PubChem CID143432479
Molecular FormulaC24H33N5O2
Molecular Weight423.56 g/mol
Exact Mass423.26
IUPAC Name(2S)-1-[[4-[[5-(4-hydroxyphenyl)-1,3-diazinan-2-yl]amino]phenyl]methyl]-N,N-dimethylpyrrolidine-2-carboxamide
SMILESCN(C)C(=O)[C@@H]1CCCN1Cc1ccc(NC2NCC(c3ccc(O)cc3)CN2)cc1
InChIInChI=1S/C24H33N5O2/c1-28(2)23(31)22-4-3-13-29(22)16-17-5-9-20(10-6-17)27-24-25-14-19(15-26-24)18-7-11-21(30)12-8-18/h5-12,19,22,24-27,30H,3-4,13-16H2,1-2H3/t19?,22-,24?/m0/s1
InChIKeySIYNJQYNWMGBPE-GJFCNDCISA-N
XLogP2.12
TPSA79.87 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 52.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3-amino-4-hydroxyphenyl)methyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 43575433
1-[(3-aminophenyl)methyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 43575439
2-[[1-[(4-fluorophenyl)methyl]pyrrolidine-2-carbonyl]-methylamino]propanoic acid
CID 154740345
(2R)-1-benzyl-N-methoxy-N-methylpyrrolidine-2-carboxamide
CID 91756900
[1-[(4-hydroxyphenyl)methyl]pyrrolidin-2-yl]-piperazin-1-ylmethanone
CID 61175122
(2R)-1-[[4-(2-cyanophenyl)phenyl]methyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 25479714
2-[(1-benzylpyrrolidine-2-carbonyl)-methylamino]propanoic acid
CID 119358457
1-[[2-(aminomethyl)phenyl]methyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 43576049
1-[(2-bromophenyl)methyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 75833581
1-[(3-amino-5-bromophenyl)methyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 103349926
1-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 18125194
3-[[1-[(4-fluorophenyl)methyl]piperidine-2-carbonyl]-methylamino]propanoic acid
CID 119362431

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[4-[[5-(4-hydroxyphenyl)-1,3-diazinan-2-yl]amino]phenyl]methyl]-N,N-dimethylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[[4-[[5-(4-hydroxyphenyl)-1,3-diazinan-2-yl]amino]phenyl]methyl]-N,N-dimethylpyrrolidine-2-carboxamide (CID 143432479) is (2S)-1-[[4-[[5-(4-hydroxyphenyl)-1,3-diazinan-2-yl]amino]phenyl]methyl]-N,N-dimethylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[[4-[[5-(4-hydroxyphenyl)-1,3-diazinan-2-yl]amino]phenyl]methyl]-N,N-dimethylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[[4-[[5-(4-hydroxyphenyl)-1,3-diazinan-2-yl]amino]phenyl]methyl]-N,N-dimethylpyrrolidine-2-carboxamide is CN(C)C(=O)[C@@H]1CCCN1Cc1ccc(NC2NCC(c3ccc(O)cc3)CN2)cc1.
What is the InChIKey of (2S)-1-[[4-[[5-(4-hydroxyphenyl)-1,3-diazinan-2-yl]amino]phenyl]methyl]-N,N-dimethylpyrrolidine-2-carboxamide?
The InChIKey is SIYNJQYNWMGBPE-GJFCNDCISA-N. The full InChI is InChI=1S/C24H33N5O2/c1-28(2)23(31)22-4-3-13-29(22)16-17-5-9-20(10-6-17)27-24-25-14-19(15-26-24)18-7-11-21(30)12-8-18/h5-12,19,22,24-27,30H,3-4,13-16H2,1-2H3/t19?,22-,24?/m0/s1.
What are the key properties of (2S)-1-[[4-[[5-(4-hydroxyphenyl)-1,3-diazinan-2-yl]amino]phenyl]methyl]-N,N-dimethylpyrrolidine-2-carboxamide?
(2S)-1-[[4-[[5-(4-hydroxyphenyl)-1,3-diazinan-2-yl]amino]phenyl]methyl]-N,N-dimethylpyrrolidine-2-carboxamide has a molecular weight of 423.56 g/mol, XLogP of 2.12, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[4-[[5-(4-hydroxyphenyl)-1,3-diazinan-2-yl]amino]phenyl]methyl]-N,N-dimethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 143432479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).