(3R,4R)-1-[[4-(N-methylanilino)phenyl]methyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol

C23H32N4O — CID 133113566

IUPAC(3R,4R)-1-[[4-(N-methylanilino)phenyl]methyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol
SMILESCN1CCN([C@@H]2CN(Cc3ccc(N(C)c4ccccc4)cc3)C[C@H]2O)CC1
InChIInChI=1S/C23H32N4O/c1-24-12-14-27(15-13-24)22-17-26(18-23(22)28)16-19-8-10-21(11-9-19)25(2)20-6-4-3-5-7-20/h3-11,22-23,28H,12-18H2,1-2H3/t22-,23-/m1/s1
InChIKeyXBWFFUSCMRTIPH-DHIUTWEWSA-N
MW380.54 g/mol
LogP2.25
Rot. Bonds5

About (3R,4R)-1-[[4-(N-methylanilino)phenyl]methyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol

(3R,4R)-1-[[4-(N-methylanilino)phenyl]methyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol (PubChem CID 133113566) has the molecular formula C23H32N4O and a molecular weight of 380.54 g/mol. Its IUPAC name is (3R,4R)-1-[[4-(N-methylanilino)phenyl]methyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-1-[[4-(N-methylanilino)phenyl]methyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol
PubChem CID133113566
Molecular FormulaC23H32N4O
Molecular Weight380.54 g/mol
Exact Mass380.26
IUPAC Name(3R,4R)-1-[[4-(N-methylanilino)phenyl]methyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol
SMILESCN1CCN([C@@H]2CN(Cc3ccc(N(C)c4ccccc4)cc3)C[C@H]2O)CC1
InChIInChI=1S/C23H32N4O/c1-24-12-14-27(15-13-24)22-17-26(18-23(22)28)16-19-8-10-21(11-9-19)25(2)20-6-4-3-5-7-20/h3-11,22-23,28H,12-18H2,1-2H3/t22-,23-/m1/s1
InChIKeyXBWFFUSCMRTIPH-DHIUTWEWSA-N
XLogP2.25
TPSA33.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.54
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4R)-4-(4-methylpiperazin-1-yl)-1-[(4-pyrazol-1-ylphenyl)methyl]pyrrolidin-3-ol
CID 133127360
(3S,4S)-4-(4-methylpiperazin-1-yl)-1-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]pyrrolidin-3-ol
CID 129458176
2-[[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl]benzoic acid
CID 56711504
2-[4-[(3R,4R)-1-benzyl-4-hydroxypyrrolidin-3-yl]piperazin-1-yl]acetate
CID 163832011
7-[[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl]-4-methylchromen-2-one
CID 56721178
3-[1-[[4-(N-methylanilino)phenyl]methyl]piperidin-3-yl]propan-1-ol
CID 77094866
(6S,11S)-8-methyl-2-[[4-(N-methylanilino)phenyl]methyl]-2,8-diazaspiro[5.5]undecan-11-ol
CID 164689609
(3R,4R)-1-benzyl-4-(4-pentylsulfonylpiperazin-1-yl)pyrrolidin-3-ol
CID 68862832
(4R)-1-benzyl-4-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]pyrrolidin-3-ol
CID 91176657
(3R,4R)-1-[[3-(4-chlorophenoxy)phenyl]methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol
CID 28783299
(3R,4R)-1-benzyl-4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]pyrrolidin-3-ol
CID 24782861
(3S,4S)-1-(1H-imidazol-2-ylmethyl)-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol
CID 50956578

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[[4-(N-methylanilino)phenyl]methyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol?
The IUPAC name of (3R,4R)-1-[[4-(N-methylanilino)phenyl]methyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol (CID 133113566) is (3R,4R)-1-[[4-(N-methylanilino)phenyl]methyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol.
What is the SMILES notation for (3R,4R)-1-[[4-(N-methylanilino)phenyl]methyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol?
The canonical SMILES for (3R,4R)-1-[[4-(N-methylanilino)phenyl]methyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol is CN1CCN([C@@H]2CN(Cc3ccc(N(C)c4ccccc4)cc3)C[C@H]2O)CC1.
What is the InChIKey of (3R,4R)-1-[[4-(N-methylanilino)phenyl]methyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol?
The InChIKey is XBWFFUSCMRTIPH-DHIUTWEWSA-N. The full InChI is InChI=1S/C23H32N4O/c1-24-12-14-27(15-13-24)22-17-26(18-23(22)28)16-19-8-10-21(11-9-19)25(2)20-6-4-3-5-7-20/h3-11,22-23,28H,12-18H2,1-2H3/t22-,23-/m1/s1.
What are the key properties of (3R,4R)-1-[[4-(N-methylanilino)phenyl]methyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol?
(3R,4R)-1-[[4-(N-methylanilino)phenyl]methyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol has a molecular weight of 380.54 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[[4-(N-methylanilino)phenyl]methyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol is sourced from PubChem (CID 133113566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).