1-[(1-butyltetrazol-5-yl)-phenylmethyl]-4-(4-methoxyphenyl)piperazine

C23H30N6O — CID 53300965

IUPAC1-[(1-butyltetrazol-5-yl)-phenylmethyl]-4-(4-methoxyphenyl)piperazine
SMILESCCCCn1nnnc1C(c1ccccc1)N1CCN(c2ccc(OC)cc2)CC1
InChIInChI=1S/C23H30N6O/c1-3-4-14-29-23(24-25-26-29)22(19-8-6-5-7-9-19)28-17-15-27(16-18-28)20-10-12-21(30-2)13-11-20/h5-13,22H,3-4,14-18H2,1-2H3
InChIKeySGOGQHKOFUBKLH-UHFFFAOYSA-N
MW406.53 g/mol
LogP3.39
Rot. Bonds8

About 1-[(1-butyltetrazol-5-yl)-phenylmethyl]-4-(4-methoxyphenyl)piperazine

1-[(1-butyltetrazol-5-yl)-phenylmethyl]-4-(4-methoxyphenyl)piperazine (PubChem CID 53300965) has the molecular formula C23H30N6O and a molecular weight of 406.53 g/mol. Its IUPAC name is 1-[(1-butyltetrazol-5-yl)-phenylmethyl]-4-(4-methoxyphenyl)piperazine.

Molecular Properties

Compound Name1-[(1-butyltetrazol-5-yl)-phenylmethyl]-4-(4-methoxyphenyl)piperazine
PubChem CID53300965
Molecular FormulaC23H30N6O
Molecular Weight406.53 g/mol
Exact Mass406.25
IUPAC Name1-[(1-butyltetrazol-5-yl)-phenylmethyl]-4-(4-methoxyphenyl)piperazine
SMILESCCCCn1nnnc1C(c1ccccc1)N1CCN(c2ccc(OC)cc2)CC1
InChIInChI=1S/C23H30N6O/c1-3-4-14-29-23(24-25-26-29)22(19-8-6-5-7-9-19)28-17-15-27(16-18-28)20-10-12-21(30-2)13-11-20/h5-13,22H,3-4,14-18H2,1-2H3
InChIKeySGOGQHKOFUBKLH-UHFFFAOYSA-N
XLogP3.39
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

Vofopitant
CID 6918331
Vofopitant Dihydrochloride
CID 6918330
3-((4-Cyclohexylpiperazin-1-yl)(1-phenethyl-1H-tetrazol-5-yl)methyl)-6-methoxyquinolin-2(1H)-one
CID 3195790
(18F)Spa-RQ
CID 6914513
(2S,3S)-N-[[2-methoxy-5-(tetrazol-1-yl)phenyl]methyl]-2-phenylpiperidin-3-amine
CID 127944
1-{1-[1-(4-Methoxy-benzyl)-1H-tetrazol-5-yl]-butyl}-4-(2-methoxy-phenyl)-piperazine
CID 646026
4-[5-(3-methoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylaniline
CID 662205
1-(1-(4-methoxyphenyl)-1H-tetrazol-5-yl)-2,3,3-trimethyl-1,2,3,4-tetrahydroisoquinoline
CID 4519665
1-[(2,3-Dimethoxy-phenyl)-(1-phenethyl-1H-tetrazol-5-yl)-methyl]-4-phenyl-piperazine
CID 650046
1-(4-methoxyphenyl)-5-phenyl-1H-tetrazole
CID 759777
Benzenamine, 4-methyl-N-[2-[1-(4-methoxyphenyl)-5-tetrazolyl]ethenyl]-
CID 5377685
(2S,3S)-N-[[5-(5-cyclopropyltetrazol-1-yl)-2-methoxyphenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride
CID 22880715

Frequently Asked Questions

What is the IUPAC name of 1-[(1-butyltetrazol-5-yl)-phenylmethyl]-4-(4-methoxyphenyl)piperazine?
The IUPAC name of 1-[(1-butyltetrazol-5-yl)-phenylmethyl]-4-(4-methoxyphenyl)piperazine (CID 53300965) is 1-[(1-butyltetrazol-5-yl)-phenylmethyl]-4-(4-methoxyphenyl)piperazine.
What is the SMILES notation for 1-[(1-butyltetrazol-5-yl)-phenylmethyl]-4-(4-methoxyphenyl)piperazine?
The canonical SMILES for 1-[(1-butyltetrazol-5-yl)-phenylmethyl]-4-(4-methoxyphenyl)piperazine is CCCCn1nnnc1C(c1ccccc1)N1CCN(c2ccc(OC)cc2)CC1.
What is the InChIKey of 1-[(1-butyltetrazol-5-yl)-phenylmethyl]-4-(4-methoxyphenyl)piperazine?
The InChIKey is SGOGQHKOFUBKLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O/c1-3-4-14-29-23(24-25-26-29)22(19-8-6-5-7-9-19)28-17-15-27(16-18-28)20-10-12-21(30-2)13-11-20/h5-13,22H,3-4,14-18H2,1-2H3.
What are the key properties of 1-[(1-butyltetrazol-5-yl)-phenylmethyl]-4-(4-methoxyphenyl)piperazine?
1-[(1-butyltetrazol-5-yl)-phenylmethyl]-4-(4-methoxyphenyl)piperazine has a molecular weight of 406.53 g/mol, XLogP of 3.39, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-butyltetrazol-5-yl)-phenylmethyl]-4-(4-methoxyphenyl)piperazine is sourced from PubChem (CID 53300965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).