N-[(1-cyclohexyltetrazol-5-yl)-(4-prop-2-ynoxyphenyl)methyl]aniline

C23H25N5O — CID 171368932

IUPACN-[(1-cyclohexyltetrazol-5-yl)-(4-prop-2-ynoxyphenyl)methyl]aniline
SMILESC#CCOc1ccc(C(Nc2ccccc2)c2nnnn2C2CCCCC2)cc1
InChIInChI=1S/C23H25N5O/c1-2-17-29-21-15-13-18(14-16-21)22(24-19-9-5-3-6-10-19)23-25-26-27-28(23)20-11-7-4-8-12-20/h1,3,5-6,9-10,13-16,20,22,24H,4,7-8,11-12,17H2
InChIKeyRRIWXDAVKDZDQK-UHFFFAOYSA-N
MW387.49 g/mol
LogP4.39
Rot. Bonds7

About N-[(1-cyclohexyltetrazol-5-yl)-(4-prop-2-ynoxyphenyl)methyl]aniline

N-[(1-cyclohexyltetrazol-5-yl)-(4-prop-2-ynoxyphenyl)methyl]aniline (PubChem CID 171368932) has the molecular formula C23H25N5O and a molecular weight of 387.49 g/mol. Its IUPAC name is N-[(1-cyclohexyltetrazol-5-yl)-(4-prop-2-ynoxyphenyl)methyl]aniline.

Molecular Properties

Compound NameN-[(1-cyclohexyltetrazol-5-yl)-(4-prop-2-ynoxyphenyl)methyl]aniline
PubChem CID171368932
Molecular FormulaC23H25N5O
Molecular Weight387.49 g/mol
Exact Mass387.21
IUPAC NameN-[(1-cyclohexyltetrazol-5-yl)-(4-prop-2-ynoxyphenyl)methyl]aniline
SMILESC#CCOc1ccc(C(Nc2ccccc2)c2nnnn2C2CCCCC2)cc1
InChIInChI=1S/C23H25N5O/c1-2-17-29-21-15-13-18(14-16-21)22(24-19-9-5-3-6-10-19)23-25-26-27-28(23)20-11-7-4-8-12-20/h1,3,5-6,9-10,13-16,20,22,24H,4,7-8,11-12,17H2
InChIKeyRRIWXDAVKDZDQK-UHFFFAOYSA-N
XLogP4.39
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.49
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[(1-cyclohexyltetrazol-5-yl)-(4-methoxyphenyl)methyl]ethane-1,2-diamine
CID 23824354
N-[(1-cyclohexyltetrazol-5-yl)methyl]-1,1-diphenylmethanamine
CID 57399061
4-chloro-N-[(2-chloroquinolin-3-yl)-(1-cyclohexyltetrazol-5-yl)methyl]aniline
CID 139234901
1-[(1-cyclohexyltetrazol-5-yl)-(4-ethoxyphenyl)methyl]-4-methylpiperazine
CID 3208612
N-[(1-cyclohexyltetrazol-5-yl)-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]methyl]-4-nitroaniline
CID 156597692
N-[(S)-(3-chlorophenyl)-(1-cyclohexyltetrazol-5-yl)methyl]-2-methylaniline
CID 7039536
1-(1-cyclohexyltetrazol-5-yl)-2-phenyl-N-tritylethanamine
CID 102190535
2-(3-but-3-ynyldiazirin-3-yl)-N-[(1-cyclohexyltetrazol-5-yl)-(2-ethyl-4-pyridinyl)methyl]ethanamine
CID 167985213
1-[(1-cyclopentyltetrazol-5-yl)-(4-ethoxyphenyl)methyl]-4-ethylpiperazine;hydrochloride
CID 171668163
2-[(S)-(1-cyclohexyltetrazol-5-yl)-phenylmethyl]-3,4-dihydro-1H-isoquinoline
CID 1433537
1-[(1-cyclohexyltetrazol-5-yl)-phenylmethyl]piperidine-4-carboxamide
CID 3208573
1-[(R)-(1-cyclohexyltetrazol-5-yl)-phenylmethyl]-4-methylpiperidine
CID 858112

Frequently Asked Questions

What is the IUPAC name of N-[(1-cyclohexyltetrazol-5-yl)-(4-prop-2-ynoxyphenyl)methyl]aniline?
The IUPAC name of N-[(1-cyclohexyltetrazol-5-yl)-(4-prop-2-ynoxyphenyl)methyl]aniline (CID 171368932) is N-[(1-cyclohexyltetrazol-5-yl)-(4-prop-2-ynoxyphenyl)methyl]aniline.
What is the SMILES notation for N-[(1-cyclohexyltetrazol-5-yl)-(4-prop-2-ynoxyphenyl)methyl]aniline?
The canonical SMILES for N-[(1-cyclohexyltetrazol-5-yl)-(4-prop-2-ynoxyphenyl)methyl]aniline is C#CCOc1ccc(C(Nc2ccccc2)c2nnnn2C2CCCCC2)cc1.
What is the InChIKey of N-[(1-cyclohexyltetrazol-5-yl)-(4-prop-2-ynoxyphenyl)methyl]aniline?
The InChIKey is RRIWXDAVKDZDQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O/c1-2-17-29-21-15-13-18(14-16-21)22(24-19-9-5-3-6-10-19)23-25-26-27-28(23)20-11-7-4-8-12-20/h1,3,5-6,9-10,13-16,20,22,24H,4,7-8,11-12,17H2.
What are the key properties of N-[(1-cyclohexyltetrazol-5-yl)-(4-prop-2-ynoxyphenyl)methyl]aniline?
N-[(1-cyclohexyltetrazol-5-yl)-(4-prop-2-ynoxyphenyl)methyl]aniline has a molecular weight of 387.49 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-cyclohexyltetrazol-5-yl)-(4-prop-2-ynoxyphenyl)methyl]aniline is sourced from PubChem (CID 171368932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).