2-[3-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methylcarbamoyl]phenyl]acetic acid

C27H29N3O3 — CID 68892701

IUPAC2-[3-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methylcarbamoyl]phenyl]acetic acid
SMILESO=C(O)Cc1cccc(C(=O)NCc2cccc(-c3cccc(CN4CCNCC4)c3)c2)c1
InChIInChI=1S/C27H29N3O3/c31-26(32)17-20-4-1-9-25(14-20)27(33)29-18-21-5-2-7-23(15-21)24-8-3-6-22(16-24)19-30-12-10-28-11-13-30/h1-9,14-16,28H,10-13,17-19H2,(H,29,33)(H,31,32)
InChIKeyANQDMRFOOPVQKD-UHFFFAOYSA-N
MW443.55 g/mol
LogP3.32
Rot. Bonds8

About 2-[3-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methylcarbamoyl]phenyl]acetic acid

2-[3-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methylcarbamoyl]phenyl]acetic acid (PubChem CID 68892701) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is 2-[3-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methylcarbamoyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methylcarbamoyl]phenyl]acetic acid
PubChem CID68892701
Molecular FormulaC27H29N3O3
Molecular Weight443.55 g/mol
Exact Mass443.22
IUPAC Name2-[3-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methylcarbamoyl]phenyl]acetic acid
SMILESO=C(O)Cc1cccc(C(=O)NCc2cccc(-c3cccc(CN4CCNCC4)c3)c2)c1
InChIInChI=1S/C27H29N3O3/c31-26(32)17-20-4-1-9-25(14-20)27(33)29-18-21-5-2-7-23(15-21)24-8-3-6-22(16-24)19-30-12-10-28-11-13-30/h1-9,14-16,28H,10-13,17-19H2,(H,29,33)(H,31,32)
InChIKeyANQDMRFOOPVQKD-UHFFFAOYSA-N
XLogP3.32
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-cyano-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide
CID 11249473
4-methoxy-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide
CID 44573499
N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 87621176
3-ethoxy-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetic acid
CID 11341752
N-[[3-[3-(1,4-diazepan-1-ylmethyl)phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 87621620
N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]quinoline-8-carboxamide
CID 11396455
N-(3-methylbutyl)-3-(piperazin-1-ylmethyl)benzamide
CID 82166284
N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[(3-methylpiperazin-1-yl)methyl]benzamide
CID 11672482
N-[[3-[3-[(3-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide
CID 11341940
N-[[4-methoxy-3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 11273130
N-benzyl-3-[(4-benzylpiperidin-1-yl)methyl]benzamide
CID 42850884
3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]benzamide
CID 146132046

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methylcarbamoyl]phenyl]acetic acid?
The IUPAC name of 2-[3-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methylcarbamoyl]phenyl]acetic acid (CID 68892701) is 2-[3-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methylcarbamoyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methylcarbamoyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methylcarbamoyl]phenyl]acetic acid is O=C(O)Cc1cccc(C(=O)NCc2cccc(-c3cccc(CN4CCNCC4)c3)c2)c1.
What is the InChIKey of 2-[3-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methylcarbamoyl]phenyl]acetic acid?
The InChIKey is ANQDMRFOOPVQKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3/c31-26(32)17-20-4-1-9-25(14-20)27(33)29-18-21-5-2-7-23(15-21)24-8-3-6-22(16-24)19-30-12-10-28-11-13-30/h1-9,14-16,28H,10-13,17-19H2,(H,29,33)(H,31,32).
What are the key properties of 2-[3-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methylcarbamoyl]phenyl]acetic acid?
2-[3-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methylcarbamoyl]phenyl]acetic acid has a molecular weight of 443.55 g/mol, XLogP of 3.32, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methylcarbamoyl]phenyl]acetic acid is sourced from PubChem (CID 68892701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).