N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]quinoline-8-carboxamide

C28H28N4O — CID 11396455

IUPACN-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]quinoline-8-carboxamide
SMILESO=C(NCc1cccc(-c2cccc(CN3CCNCC3)c2)c1)c1cccc2cccnc12
InChIInChI=1S/C28H28N4O/c33-28(26-11-3-7-23-10-4-12-30-27(23)26)31-19-21-5-1-8-24(17-21)25-9-2-6-22(18-25)20-32-15-13-29-14-16-32/h1-12,17-18,29H,13-16,19-20H2,(H,31,33)
InChIKeySMYCXTYEAKJTDF-UHFFFAOYSA-N
MW436.56 g/mol
LogP4.24
Rot. Bonds6

About N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]quinoline-8-carboxamide

N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]quinoline-8-carboxamide (PubChem CID 11396455) has the molecular formula C28H28N4O and a molecular weight of 436.56 g/mol. Its IUPAC name is N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]quinoline-8-carboxamide.

Molecular Properties

Compound NameN-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]quinoline-8-carboxamide
PubChem CID11396455
Molecular FormulaC28H28N4O
Molecular Weight436.56 g/mol
Exact Mass436.23
IUPAC NameN-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]quinoline-8-carboxamide
SMILESO=C(NCc1cccc(-c2cccc(CN3CCNCC3)c2)c1)c1cccc2cccnc12
InChIInChI=1S/C28H28N4O/c33-28(26-11-3-7-23-10-4-12-30-27(23)26)31-19-21-5-1-8-24(17-21)25-9-2-6-22(18-25)20-32-15-13-29-14-16-32/h1-12,17-18,29H,13-16,19-20H2,(H,31,33)
InChIKeySMYCXTYEAKJTDF-UHFFFAOYSA-N
XLogP4.24
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-methoxy-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide
CID 44573499
2-[3-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methylcarbamoyl]phenyl]acetic acid
CID 68892701
3-cyano-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide
CID 11249473
N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)quinoline-8-carboxamide
CID 114693848
N-[[4-(piperidine-1-carbonyl)phenyl]methyl]quinoline-8-carboxamide
CID 26977124
3-ethoxy-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetic acid
CID 11341752
N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 87621176
N-[(2-hydroxyphenyl)methyl]quinoline-8-carboxamide
CID 115598832
8-(piperazin-1-ylmethyl)quinoline;dihydrochloride
CID 82025621
N-[[2-[(3-hydroxypyridine-2-carbonyl)amino]-4-pyridinyl]methyl]quinoline-8-carboxamide
CID 171504971
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-(2-morpholin-4-ylethyl)quinoline-8-carboxamide
CID 30370396

Frequently Asked Questions

What is the IUPAC name of N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]quinoline-8-carboxamide?
The IUPAC name of N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]quinoline-8-carboxamide (CID 11396455) is N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]quinoline-8-carboxamide.
What is the SMILES notation for N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]quinoline-8-carboxamide?
The canonical SMILES for N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]quinoline-8-carboxamide is O=C(NCc1cccc(-c2cccc(CN3CCNCC3)c2)c1)c1cccc2cccnc12.
What is the InChIKey of N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]quinoline-8-carboxamide?
The InChIKey is SMYCXTYEAKJTDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O/c33-28(26-11-3-7-23-10-4-12-30-27(23)26)31-19-21-5-1-8-24(17-21)25-9-2-6-22(18-25)20-32-15-13-29-14-16-32/h1-12,17-18,29H,13-16,19-20H2,(H,31,33).
What are the key properties of N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]quinoline-8-carboxamide?
N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]quinoline-8-carboxamide has a molecular weight of 436.56 g/mol, XLogP of 4.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]quinoline-8-carboxamide is sourced from PubChem (CID 11396455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).