[4-[[4-(dimethylamino)phenyl]-[1-(3-methylbutyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone

C24H33N7O2 — CID 655528

IUPAC[4-[[4-(dimethylamino)phenyl]-[1-(3-methylbutyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone
SMILESCC(C)CCn1nnnc1C(c1ccc(N(C)C)cc1)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C24H33N7O2/c1-18(2)11-12-31-23(25-26-27-31)22(19-7-9-20(10-8-19)28(3)4)29-13-15-30(16-14-29)24(32)21-6-5-17-33-21/h5-10,17-18,22H,11-16H2,1-4H3
InChIKeyPFNIQOQLEPZMJQ-UHFFFAOYSA-N
MW451.58 g/mol
LogP2.93
Rot. Bonds8

About [4-[[4-(dimethylamino)phenyl]-[1-(3-methylbutyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone

[4-[[4-(dimethylamino)phenyl]-[1-(3-methylbutyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone (PubChem CID 655528) has the molecular formula C24H33N7O2 and a molecular weight of 451.58 g/mol. Its IUPAC name is [4-[[4-(dimethylamino)phenyl]-[1-(3-methylbutyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[4-[[4-(dimethylamino)phenyl]-[1-(3-methylbutyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone
PubChem CID655528
Molecular FormulaC24H33N7O2
Molecular Weight451.58 g/mol
Exact Mass451.27
IUPAC Name[4-[[4-(dimethylamino)phenyl]-[1-(3-methylbutyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone
SMILESCC(C)CCn1nnnc1C(c1ccc(N(C)C)cc1)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C24H33N7O2/c1-18(2)11-12-31-23(25-26-27-31)22(19-7-9-20(10-8-19)28(3)4)29-13-15-30(16-14-29)24(32)21-6-5-17-33-21/h5-10,17-18,22H,11-16H2,1-4H3
InChIKeyPFNIQOQLEPZMJQ-UHFFFAOYSA-N
XLogP2.93
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.58
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

{4-[1-(1-Cyclohexyl-1H-tetrazol-5-yl)-butyl]-piperazin-1-yl}-furan-2-yl-methanone
CID 24792460
3-{(1-tert-Butyl-1H-tetrazol-5-yl)-[4-(furan-2-carbonyl)-piperazin-1-yl]-methyl}-6,8-dimethyl-1H-quinolin-2-one
CID 644766
6-ethyl-3-[[[1-(2-furanylmethyl)-5-tetrazolyl]methyl-(phenylmethyl)amino]methyl]-1H-quinolin-2-one
CID 646225
3-[[[1-[1-(2-furanylmethyl)-5-tetrazolyl]-2-methylpropyl]-(2-oxolanylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one
CID 646349
1-(3-Chloro-phenyl)-4-[1-(1-furan-2-ylmethyl-1H-tetrazol-5-yl)-3-methyl-butyl]-piperazine
CID 647089
6-Ethoxy-3-[(1-furan-2-ylmethyl-1H-tetrazol-5-yl)-(3-methyl-piperidin-1-yl)-methyl]-1H-quinolin-2-one
CID 647948
Furan-2-yl-(4-{[1-(tetrahydro-furan-2-ylmethyl)-1H-tetrazol-5-yl]-p-tolyl-methyl}-piperazin-1-yl)-methanone
CID 648836
3-({Furan-2-ylmethyl-[2-methyl-1-(1-phenethyl-1H-tetrazol-5-yl)-propyl]-amino}-methyl)-8-methyl-1H-quinolin-2-one
CID 649371
3-({Furan-2-ylmethyl-[1-(1-phenethyl-1H-tetrazol-5-yl)-propyl]-amino}-methyl)-8-methyl-1H-quinolin-2-one
CID 649417
3-({[1-(1-Furan-2-ylmethyl-1H-tetrazol-5-yl)-propyl]-phenethyl-amino}-methyl)-8-methyl-1H-quinolin-2-one
CID 650011
3-[[cyclohexyl-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-2-methylpropyl]amino]methyl]-6-methoxy-1H-quinolin-2-one
CID 650199
Furan-2-yl-{4-[3-methyl-1-(1-phenethyl-1H-tetrazol-5-yl)-butyl]-piperazin-1-yl}-methanone
CID 650696

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(dimethylamino)phenyl]-[1-(3-methylbutyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone?
The IUPAC name of [4-[[4-(dimethylamino)phenyl]-[1-(3-methylbutyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone (CID 655528) is [4-[[4-(dimethylamino)phenyl]-[1-(3-methylbutyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [4-[[4-(dimethylamino)phenyl]-[1-(3-methylbutyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone?
The canonical SMILES for [4-[[4-(dimethylamino)phenyl]-[1-(3-methylbutyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone is CC(C)CCn1nnnc1C(c1ccc(N(C)C)cc1)N1CCN(C(=O)c2ccco2)CC1.
What is the InChIKey of [4-[[4-(dimethylamino)phenyl]-[1-(3-methylbutyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone?
The InChIKey is PFNIQOQLEPZMJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N7O2/c1-18(2)11-12-31-23(25-26-27-31)22(19-7-9-20(10-8-19)28(3)4)29-13-15-30(16-14-29)24(32)21-6-5-17-33-21/h5-10,17-18,22H,11-16H2,1-4H3.
What are the key properties of [4-[[4-(dimethylamino)phenyl]-[1-(3-methylbutyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone?
[4-[[4-(dimethylamino)phenyl]-[1-(3-methylbutyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone has a molecular weight of 451.58 g/mol, XLogP of 2.93, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(dimethylamino)phenyl]-[1-(3-methylbutyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 655528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).