3-(hydroxymethyl)-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide

C26H29N3O2 — CID 11418589

IUPAC3-(hydroxymethyl)-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide
SMILESO=C(NCc1cccc(-c2cccc(CN3CCNCC3)c2)c1)c1cccc(CO)c1
InChIInChI=1S/C26H29N3O2/c30-19-22-6-3-9-25(16-22)26(31)28-17-20-4-1-7-23(14-20)24-8-2-5-21(15-24)18-29-12-10-27-11-13-29/h1-9,14-16,27,30H,10-13,17-19H2,(H,28,31)
InChIKeyMUUPFBRUPYKLFR-UHFFFAOYSA-N
MW415.54 g/mol
LogP3.18
Rot. Bonds7

About 3-(hydroxymethyl)-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide

3-(hydroxymethyl)-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide (PubChem CID 11418589) has the molecular formula C26H29N3O2 and a molecular weight of 415.54 g/mol. Its IUPAC name is 3-(hydroxymethyl)-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide.

Molecular Properties

Compound Name3-(hydroxymethyl)-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide
PubChem CID11418589
Molecular FormulaC26H29N3O2
Molecular Weight415.54 g/mol
Exact Mass415.23
IUPAC Name3-(hydroxymethyl)-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide
SMILESO=C(NCc1cccc(-c2cccc(CN3CCNCC3)c2)c1)c1cccc(CO)c1
InChIInChI=1S/C26H29N3O2/c30-19-22-6-3-9-25(16-22)26(31)28-17-20-4-1-7-23(14-20)24-8-2-5-21(15-24)18-29-12-10-27-11-13-29/h1-9,14-16,27,30H,10-13,17-19H2,(H,28,31)
InChIKeyMUUPFBRUPYKLFR-UHFFFAOYSA-N
XLogP3.18
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2'-Phenethylcarbamoyl-biphenyl-2-carboxylic acid
CID 823506
N-benzhydryl-4-(hydroxymethyl)benzamide
CID 2451102
3-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazine-1-carbonyl]benzoic acid
CID 11854299
Methyl 3-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methylcarbamoyl]benzoate
CID 44573578
(E)-3-[3-[3-(hydroxymethyl)phenyl]-5-(2-phenylethylcarbamoyl)phenyl]prop-2-enoic acid
CID 135304832
4-[2-(Hydroxymethyl)naphthalen-1-Yl]-N-[2-(Morpholin-4-Yl)ethyl]benzamide
CID 60196237
3-{3-[(4-Ethylcarbamoyl-phenyl)-phenyl-methylene]-8-aza-bicyclo[3.2.1]oct-8-ylmethyl}-benzoic acid
CID 44395678
(S)-N-(1-(1-hydroxy-1-phenylpropyl)piperidin-4-yl)-1-naphthamide
CID 44426500
4-[[(3-Phenylbenzoyl)amino]methyl]benzoic acid
CID 137653822
N-[4-(4-benzylpiperidin-1-yl)butyl]-4-(hydroxymethyl)benzamide
CID 156010802
[3-[5-(4-Benzylpiperidin-1-yl)pentylcarbamoyl]phenyl]methyl nitrate
CID 156011077
[3-[(1-Benzylpiperidin-4-yl)carbamoyl]phenyl]methyl nitrate
CID 156020125

Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide?
The IUPAC name of 3-(hydroxymethyl)-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide (CID 11418589) is 3-(hydroxymethyl)-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide.
What is the SMILES notation for 3-(hydroxymethyl)-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide?
The canonical SMILES for 3-(hydroxymethyl)-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide is O=C(NCc1cccc(-c2cccc(CN3CCNCC3)c2)c1)c1cccc(CO)c1.
What is the InChIKey of 3-(hydroxymethyl)-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide?
The InChIKey is MUUPFBRUPYKLFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O2/c30-19-22-6-3-9-25(16-22)26(31)28-17-20-4-1-7-23(14-20)24-8-2-5-21(15-24)18-29-12-10-27-11-13-29/h1-9,14-16,27,30H,10-13,17-19H2,(H,28,31).
What are the key properties of 3-(hydroxymethyl)-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide?
3-(hydroxymethyl)-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide has a molecular weight of 415.54 g/mol, XLogP of 3.18, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide is sourced from PubChem (CID 11418589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).