4-chloro-N-[(2-chloroquinolin-3-yl)-(1-cyclohexyltetrazol-5-yl)methyl]aniline

C23H22Cl2N6 — CID 139234901

IUPAC4-chloro-N-[(2-chloroquinolin-3-yl)-(1-cyclohexyltetrazol-5-yl)methyl]aniline
SMILESClc1ccc(NC(c2cc3ccccc3nc2Cl)c2nnnn2C2CCCCC2)cc1
InChIInChI=1S/C23H22Cl2N6/c24-16-10-12-17(13-11-16)26-21(19-14-15-6-4-5-9-20(15)27-22(19)25)23-28-29-30-31(23)18-7-2-1-3-8-18/h4-6,9-14,18,21,26H,1-3,7-8H2
InChIKeyCLUSNHMIDPXIRW-UHFFFAOYSA-N
MW453.38 g/mol
LogP6.23
Rot. Bonds5

About 4-chloro-N-[(2-chloroquinolin-3-yl)-(1-cyclohexyltetrazol-5-yl)methyl]aniline

4-chloro-N-[(2-chloroquinolin-3-yl)-(1-cyclohexyltetrazol-5-yl)methyl]aniline (PubChem CID 139234901) has the molecular formula C23H22Cl2N6 and a molecular weight of 453.38 g/mol. Its IUPAC name is 4-chloro-N-[(2-chloroquinolin-3-yl)-(1-cyclohexyltetrazol-5-yl)methyl]aniline.

Molecular Properties

Compound Name4-chloro-N-[(2-chloroquinolin-3-yl)-(1-cyclohexyltetrazol-5-yl)methyl]aniline
PubChem CID139234901
Molecular FormulaC23H22Cl2N6
Molecular Weight453.38 g/mol
Exact Mass452.13
IUPAC Name4-chloro-N-[(2-chloroquinolin-3-yl)-(1-cyclohexyltetrazol-5-yl)methyl]aniline
SMILESClc1ccc(NC(c2cc3ccccc3nc2Cl)c2nnnn2C2CCCCC2)cc1
InChIInChI=1S/C23H22Cl2N6/c24-16-10-12-17(13-11-16)26-21(19-14-15-6-4-5-9-20(15)27-22(19)25)23-28-29-30-31(23)18-7-2-1-3-8-18/h4-6,9-14,18,21,26H,1-3,7-8H2
InChIKeyCLUSNHMIDPXIRW-UHFFFAOYSA-N
XLogP6.23
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.38
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-[(S)-(3-chlorophenyl)-(1-cyclohexyltetrazol-5-yl)methyl]-2-methylaniline
CID 7039536
N-[(1-cyclohexyltetrazol-5-yl)-(4-prop-2-ynoxyphenyl)methyl]aniline
CID 171368932
2-[(S)-(4-chlorophenyl)-(1-cyclopentyltetrazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline
CID 1433795
4-[(R)-(4-chlorophenyl)-(1-cyclohexyltetrazol-5-yl)methyl]morpholin-4-ium
CID 7140869
1-[(R)-(4-chlorophenyl)-(1-cyclopentyltetrazol-5-yl)methyl]-4-methylpiperazine-1,4-diium
CID 7383139
4-[(4-chlorophenyl)-(1-cyclohexyltetrazol-5-yl)methyl]thiomorpholine
CID 3193514
1-[(S)-(4-chlorophenyl)-(1-cyclopentyltetrazol-5-yl)methyl]-4-cyclopentylpiperazine
CID 1443494
6-[(R)-(1-cyclohexyltetrazol-5-yl)-piperidin-1-ylmethyl]quinoline
CID 1432393
1-[(R)-(1-cyclohexyltetrazol-5-yl)-(2-fluorophenyl)methyl]-4-methylpiperazine-1,4-diium
CID 7383686
4-[(4-chlorophenyl)-(1-cyclopentyltetrazol-5-yl)methyl]thiomorpholine
CID 649276
1-[(4-chlorophenyl)methyl]-4-[(1S)-1-(1-cyclopentyltetrazol-5-yl)-2-methylpropyl]piperazine
CID 1443291
N'-[(1-cyclohexyltetrazol-5-yl)-(4-methoxyphenyl)methyl]ethane-1,2-diamine
CID 23824354

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2-chloroquinolin-3-yl)-(1-cyclohexyltetrazol-5-yl)methyl]aniline?
The IUPAC name of 4-chloro-N-[(2-chloroquinolin-3-yl)-(1-cyclohexyltetrazol-5-yl)methyl]aniline (CID 139234901) is 4-chloro-N-[(2-chloroquinolin-3-yl)-(1-cyclohexyltetrazol-5-yl)methyl]aniline.
What is the SMILES notation for 4-chloro-N-[(2-chloroquinolin-3-yl)-(1-cyclohexyltetrazol-5-yl)methyl]aniline?
The canonical SMILES for 4-chloro-N-[(2-chloroquinolin-3-yl)-(1-cyclohexyltetrazol-5-yl)methyl]aniline is Clc1ccc(NC(c2cc3ccccc3nc2Cl)c2nnnn2C2CCCCC2)cc1.
What is the InChIKey of 4-chloro-N-[(2-chloroquinolin-3-yl)-(1-cyclohexyltetrazol-5-yl)methyl]aniline?
The InChIKey is CLUSNHMIDPXIRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2N6/c24-16-10-12-17(13-11-16)26-21(19-14-15-6-4-5-9-20(15)27-22(19)25)23-28-29-30-31(23)18-7-2-1-3-8-18/h4-6,9-14,18,21,26H,1-3,7-8H2.
What are the key properties of 4-chloro-N-[(2-chloroquinolin-3-yl)-(1-cyclohexyltetrazol-5-yl)methyl]aniline?
4-chloro-N-[(2-chloroquinolin-3-yl)-(1-cyclohexyltetrazol-5-yl)methyl]aniline has a molecular weight of 453.38 g/mol, XLogP of 6.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(2-chloroquinolin-3-yl)-(1-cyclohexyltetrazol-5-yl)methyl]aniline is sourced from PubChem (CID 139234901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).