N-[(S)-(3-chlorophenyl)-(1-cyclohexyltetrazol-5-yl)methyl]-2-methylaniline

C21H24ClN5 — CID 7039536

IUPACN-[(S)-(3-chlorophenyl)-(1-cyclohexyltetrazol-5-yl)methyl]-2-methylaniline
SMILESCc1ccccc1N[C@@H](c1cccc(Cl)c1)c1nnnn1C1CCCCC1
InChIInChI=1S/C21H24ClN5/c1-15-8-5-6-13-19(15)23-20(16-9-7-10-17(22)14-16)21-24-25-26-27(21)18-11-3-2-4-12-18/h5-10,13-14,18,20,23H,2-4,11-12H2,1H3/t20-/m0/s1
InChIKeyDSNFAXNUEVIQDQ-FQEVSTJZSA-N
MW381.91 g/mol
LogP5.34
Rot. Bonds5

About N-[(S)-(3-chlorophenyl)-(1-cyclohexyltetrazol-5-yl)methyl]-2-methylaniline

N-[(S)-(3-chlorophenyl)-(1-cyclohexyltetrazol-5-yl)methyl]-2-methylaniline (PubChem CID 7039536) has the molecular formula C21H24ClN5 and a molecular weight of 381.91 g/mol. Its IUPAC name is N-[(S)-(3-chlorophenyl)-(1-cyclohexyltetrazol-5-yl)methyl]-2-methylaniline.

Molecular Properties

Compound NameN-[(S)-(3-chlorophenyl)-(1-cyclohexyltetrazol-5-yl)methyl]-2-methylaniline
PubChem CID7039536
Molecular FormulaC21H24ClN5
Molecular Weight381.91 g/mol
Exact Mass381.17
IUPAC NameN-[(S)-(3-chlorophenyl)-(1-cyclohexyltetrazol-5-yl)methyl]-2-methylaniline
SMILESCc1ccccc1N[C@@H](c1cccc(Cl)c1)c1nnnn1C1CCCCC1
InChIInChI=1S/C21H24ClN5/c1-15-8-5-6-13-19(15)23-20(16-9-7-10-17(22)14-16)21-24-25-26-27(21)18-11-3-2-4-12-18/h5-10,13-14,18,20,23H,2-4,11-12H2,1H3/t20-/m0/s1
InChIKeyDSNFAXNUEVIQDQ-FQEVSTJZSA-N
XLogP5.34
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.91
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-N-[(2-chloroquinolin-3-yl)-(1-cyclohexyltetrazol-5-yl)methyl]aniline
CID 139234901
1-(3-chlorophenyl)-4-[(1R)-1-(1-cyclohexyltetrazol-5-yl)ethyl]piperazin-4-ium
CID 7140529
1-[(1-cyclopentyltetrazol-5-yl)-phenylmethyl]-4-(2,3-dimethylphenyl)piperazine
CID 3208714
1-[(R)-(1-cyclohexyltetrazol-5-yl)-phenylmethyl]-4-methylpiperidine
CID 858112
1-[(S)-(1-cyclohexyltetrazol-5-yl)-phenylmethyl]-4-methylpiperidin-1-ium
CID 7382838
1-[(R)-(1-cyclohexyltetrazol-5-yl)-phenylmethyl]-4-methylpiperidin-1-ium
CID 7382839
N-[(1-cyclohexyltetrazol-5-yl)-(4-prop-2-ynoxyphenyl)methyl]aniline
CID 171368932
1-[(1-cyclopentyltetrazol-5-yl)-phenylmethyl]-4-methylpiperidine
CID 3201581
1-[(S)-(1-cyclopentyltetrazol-5-yl)-phenylmethyl]-4-methylpiperazine
CID 858129
1-(3-chlorophenyl)-3-[(1-cyclopentyltetrazol-5-yl)methyl]urea
CID 30295842
2-[(S)-(4-chlorophenyl)-(1-cyclopentyltetrazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline
CID 1433795
N-[(1-cyclohexyltetrazol-5-yl)methyl]-1,1-diphenylmethanamine
CID 57399061

Frequently Asked Questions

What is the IUPAC name of N-[(S)-(3-chlorophenyl)-(1-cyclohexyltetrazol-5-yl)methyl]-2-methylaniline?
The IUPAC name of N-[(S)-(3-chlorophenyl)-(1-cyclohexyltetrazol-5-yl)methyl]-2-methylaniline (CID 7039536) is N-[(S)-(3-chlorophenyl)-(1-cyclohexyltetrazol-5-yl)methyl]-2-methylaniline.
What is the SMILES notation for N-[(S)-(3-chlorophenyl)-(1-cyclohexyltetrazol-5-yl)methyl]-2-methylaniline?
The canonical SMILES for N-[(S)-(3-chlorophenyl)-(1-cyclohexyltetrazol-5-yl)methyl]-2-methylaniline is Cc1ccccc1N[C@@H](c1cccc(Cl)c1)c1nnnn1C1CCCCC1.
What is the InChIKey of N-[(S)-(3-chlorophenyl)-(1-cyclohexyltetrazol-5-yl)methyl]-2-methylaniline?
The InChIKey is DSNFAXNUEVIQDQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H24ClN5/c1-15-8-5-6-13-19(15)23-20(16-9-7-10-17(22)14-16)21-24-25-26-27(21)18-11-3-2-4-12-18/h5-10,13-14,18,20,23H,2-4,11-12H2,1H3/t20-/m0/s1.
What are the key properties of N-[(S)-(3-chlorophenyl)-(1-cyclohexyltetrazol-5-yl)methyl]-2-methylaniline?
N-[(S)-(3-chlorophenyl)-(1-cyclohexyltetrazol-5-yl)methyl]-2-methylaniline has a molecular weight of 381.91 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(3-chlorophenyl)-(1-cyclohexyltetrazol-5-yl)methyl]-2-methylaniline is sourced from PubChem (CID 7039536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).