1-(4-chlorophenyl)-1-(1-cyclohexyltetrazol-5-yl)-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)methanamine

C25H27ClN6O — CID 647459

IUPAC1-(4-chlorophenyl)-1-(1-cyclohexyltetrazol-5-yl)-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)methanamine
SMILESClc1ccc(C(c2nnnn2C2CCCCC2)N(Cc2cccnc2)Cc2ccco2)cc1
InChIInChI=1S/C25H27ClN6O/c26-21-12-10-20(11-13-21)24(25-28-29-30-32(25)22-7-2-1-3-8-22)31(18-23-9-5-15-33-23)17-19-6-4-14-27-16-19/h4-6,9-16,22,24H,1-3,7-8,17-18H2
InChIKeyPKCNPABXYDNWKF-UHFFFAOYSA-N
MW462.99 g/mol
LogP5.61
Rot. Bonds8

About 1-(4-chlorophenyl)-1-(1-cyclohexyltetrazol-5-yl)-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)methanamine

1-(4-chlorophenyl)-1-(1-cyclohexyltetrazol-5-yl)-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)methanamine (PubChem CID 647459) has the molecular formula C25H27ClN6O and a molecular weight of 462.99 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-1-(1-cyclohexyltetrazol-5-yl)-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)methanamine.

Molecular Properties

Compound Name1-(4-chlorophenyl)-1-(1-cyclohexyltetrazol-5-yl)-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)methanamine
PubChem CID647459
Molecular FormulaC25H27ClN6O
Molecular Weight462.99 g/mol
Exact Mass462.19
IUPAC Name1-(4-chlorophenyl)-1-(1-cyclohexyltetrazol-5-yl)-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)methanamine
SMILESClc1ccc(C(c2nnnn2C2CCCCC2)N(Cc2cccnc2)Cc2ccco2)cc1
InChIInChI=1S/C25H27ClN6O/c26-21-12-10-20(11-13-21)24(25-28-29-30-32(25)22-7-2-1-3-8-22)31(18-23-9-5-15-33-23)17-19-6-4-14-27-16-19/h4-6,9-16,22,24H,1-3,7-8,17-18H2
InChIKeyPKCNPABXYDNWKF-UHFFFAOYSA-N
XLogP5.61
TPSA72.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.99
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-1-(1-cyclohexyltetrazol-5-yl)-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)methanamine?
The IUPAC name of 1-(4-chlorophenyl)-1-(1-cyclohexyltetrazol-5-yl)-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)methanamine (CID 647459) is 1-(4-chlorophenyl)-1-(1-cyclohexyltetrazol-5-yl)-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)methanamine.
What is the SMILES notation for 1-(4-chlorophenyl)-1-(1-cyclohexyltetrazol-5-yl)-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)methanamine?
The canonical SMILES for 1-(4-chlorophenyl)-1-(1-cyclohexyltetrazol-5-yl)-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)methanamine is Clc1ccc(C(c2nnnn2C2CCCCC2)N(Cc2cccnc2)Cc2ccco2)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-1-(1-cyclohexyltetrazol-5-yl)-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)methanamine?
The InChIKey is PKCNPABXYDNWKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN6O/c26-21-12-10-20(11-13-21)24(25-28-29-30-32(25)22-7-2-1-3-8-22)31(18-23-9-5-15-33-23)17-19-6-4-14-27-16-19/h4-6,9-16,22,24H,1-3,7-8,17-18H2.
What are the key properties of 1-(4-chlorophenyl)-1-(1-cyclohexyltetrazol-5-yl)-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)methanamine?
1-(4-chlorophenyl)-1-(1-cyclohexyltetrazol-5-yl)-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)methanamine has a molecular weight of 462.99 g/mol, XLogP of 5.61, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-1-(1-cyclohexyltetrazol-5-yl)-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)methanamine is sourced from PubChem (CID 647459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).