[2-chloro-4-[(1-phenyltetrazol-5-yl)methylamino]phenyl]-(2-methylpiperidin-1-yl)methanone

C21H23ClN6O — CID 55917550

IUPAC[2-chloro-4-[(1-phenyltetrazol-5-yl)methylamino]phenyl]-(2-methylpiperidin-1-yl)methanone
SMILESCC1CCCCN1C(=O)c1ccc(NCc2nnnn2-c2ccccc2)cc1Cl
InChIInChI=1S/C21H23ClN6O/c1-15-7-5-6-12-27(15)21(29)18-11-10-16(13-19(18)22)23-14-20-24-25-26-28(20)17-8-3-2-4-9-17/h2-4,8-11,13,15,23H,5-7,12,14H2,1H3
InChIKeyJGVOYSCLZUFPNU-UHFFFAOYSA-N
MW410.91 g/mol
LogP3.94
Rot. Bonds5

About [2-chloro-4-[(1-phenyltetrazol-5-yl)methylamino]phenyl]-(2-methylpiperidin-1-yl)methanone

[2-chloro-4-[(1-phenyltetrazol-5-yl)methylamino]phenyl]-(2-methylpiperidin-1-yl)methanone (PubChem CID 55917550) has the molecular formula C21H23ClN6O and a molecular weight of 410.91 g/mol. Its IUPAC name is [2-chloro-4-[(1-phenyltetrazol-5-yl)methylamino]phenyl]-(2-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[2-chloro-4-[(1-phenyltetrazol-5-yl)methylamino]phenyl]-(2-methylpiperidin-1-yl)methanone
PubChem CID55917550
Molecular FormulaC21H23ClN6O
Molecular Weight410.91 g/mol
Exact Mass410.16
IUPAC Name[2-chloro-4-[(1-phenyltetrazol-5-yl)methylamino]phenyl]-(2-methylpiperidin-1-yl)methanone
SMILESCC1CCCCN1C(=O)c1ccc(NCc2nnnn2-c2ccccc2)cc1Cl
InChIInChI=1S/C21H23ClN6O/c1-15-7-5-6-12-27(15)21(29)18-11-10-16(13-19(18)22)23-14-20-24-25-26-28(20)17-8-3-2-4-9-17/h2-4,8-11,13,15,23H,5-7,12,14H2,1H3
InChIKeyJGVOYSCLZUFPNU-UHFFFAOYSA-N
XLogP3.94
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.91
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-chloro-4-(2-methylpiperidine-1-carbonyl)anilino]-2,2-dimethyl-4-oxobutanoic acid
CID 119133661
2-[3-chloro-4-(2-methylpiperidine-1-carbonyl)anilino]-N-(2-methoxyphenyl)acetamide
CID 55918321
[4-chloro-2-[(1-phenyltetrazol-5-yl)methylamino]phenyl]-pyrrolidin-1-ylmethanone
CID 60536231
3-amino-N-[3-chloro-4-(2-methylpiperidine-1-carbonyl)phenyl]-3-phenylpropanamide
CID 119949567
3-amino-N-[3-chloro-4-(2-methylpiperidine-1-carbonyl)phenyl]-3-phenylpropanamide;hydrochloride
CID 119949566
[2-chloro-4-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methylamino]phenyl]-(2-methylpiperidin-1-yl)methanone
CID 138997019
2-chloro-4-[[4-(1-phenyltetrazol-5-yl)oxyphenyl]methylamino]benzoic acid
CID 66538790
4-chloro-N-[(1-phenyltetrazol-5-yl)methyl]-3-(trifluoromethyl)aniline
CID 51225137
(2S,5R)-5-(aminomethyl)-N-[3-chloro-4-(2-methylpiperidine-1-carbonyl)phenyl]oxolane-2-carboxamide
CID 120786482
N-[(1-phenyltetrazol-5-yl)methyl]cyclooctanamine
CID 60673062
4-(aminomethyl)-N-[3-chloro-4-(2-methylpiperidine-1-carbonyl)phenyl]benzamide;hydrochloride
CID 119283706
3-amino-N-[3-chloro-4-(2-methylpiperidine-1-carbonyl)phenyl]cyclopentane-1-carboxamide;hydrochloride
CID 119713023

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-[(1-phenyltetrazol-5-yl)methylamino]phenyl]-(2-methylpiperidin-1-yl)methanone?
The IUPAC name of [2-chloro-4-[(1-phenyltetrazol-5-yl)methylamino]phenyl]-(2-methylpiperidin-1-yl)methanone (CID 55917550) is [2-chloro-4-[(1-phenyltetrazol-5-yl)methylamino]phenyl]-(2-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [2-chloro-4-[(1-phenyltetrazol-5-yl)methylamino]phenyl]-(2-methylpiperidin-1-yl)methanone?
The canonical SMILES for [2-chloro-4-[(1-phenyltetrazol-5-yl)methylamino]phenyl]-(2-methylpiperidin-1-yl)methanone is CC1CCCCN1C(=O)c1ccc(NCc2nnnn2-c2ccccc2)cc1Cl.
What is the InChIKey of [2-chloro-4-[(1-phenyltetrazol-5-yl)methylamino]phenyl]-(2-methylpiperidin-1-yl)methanone?
The InChIKey is JGVOYSCLZUFPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN6O/c1-15-7-5-6-12-27(15)21(29)18-11-10-16(13-19(18)22)23-14-20-24-25-26-28(20)17-8-3-2-4-9-17/h2-4,8-11,13,15,23H,5-7,12,14H2,1H3.
What are the key properties of [2-chloro-4-[(1-phenyltetrazol-5-yl)methylamino]phenyl]-(2-methylpiperidin-1-yl)methanone?
[2-chloro-4-[(1-phenyltetrazol-5-yl)methylamino]phenyl]-(2-methylpiperidin-1-yl)methanone has a molecular weight of 410.91 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-[(1-phenyltetrazol-5-yl)methylamino]phenyl]-(2-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 55917550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).