1-[1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]piperidin-4-yl]-3-(3-methoxyphenyl)urea

C23H27N7O4 — CID 3221044

IUPAC1-[1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]piperidin-4-yl]-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)NC2CCN(Cc3nnnn3Cc3ccc4c(c3)OCO4)CC2)c1
InChIInChI=1S/C23H27N7O4/c1-32-19-4-2-3-18(12-19)25-23(31)24-17-7-9-29(10-8-17)14-22-26-27-28-30(22)13-16-5-6-20-21(11-16)34-15-33-20/h2-6,11-12,17H,7-10,13-15H2,1H3,(H2,24,25,31)
InChIKeyYWNIKJWUTKTRQH-UHFFFAOYSA-N
MW465.51 g/mol
LogP2.24
Rot. Bonds7

About 1-[1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]piperidin-4-yl]-3-(3-methoxyphenyl)urea

1-[1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]piperidin-4-yl]-3-(3-methoxyphenyl)urea (PubChem CID 3221044) has the molecular formula C23H27N7O4 and a molecular weight of 465.51 g/mol. Its IUPAC name is 1-[1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]piperidin-4-yl]-3-(3-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]piperidin-4-yl]-3-(3-methoxyphenyl)urea
PubChem CID3221044
Molecular FormulaC23H27N7O4
Molecular Weight465.51 g/mol
Exact Mass465.21
IUPAC Name1-[1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]piperidin-4-yl]-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)NC2CCN(Cc3nnnn3Cc3ccc4c(c3)OCO4)CC2)c1
InChIInChI=1S/C23H27N7O4/c1-32-19-4-2-3-18(12-19)25-23(31)24-17-7-9-29(10-8-17)14-22-26-27-28-30(22)13-16-5-6-20-21(11-16)34-15-33-20/h2-6,11-12,17H,7-10,13-15H2,1H3,(H2,24,25,31)
InChIKeyYWNIKJWUTKTRQH-UHFFFAOYSA-N
XLogP2.24
TPSA115.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

7-{[[1-(4-Fluoro-benzyl)-1H-tetrazol-5-ylmethyl]-(3-hydroxy-propyl)-amino]-methyl}-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 644510
7-{(4-Methyl-piperidin-1-yl)-[1-(tetrahydro-furan-2-ylmethyl)-1H-tetrazol-5-yl]-methyl}-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 645517
3-{[Benzo[1,3]dioxol-5-ylmethyl-(1-cyclopentyl-1H-tetrazol-5-ylmethyl)-amino]-methyl}-6-methyl-1H-quinolin-2-one
CID 647593
1-[1-[1-(1,3-Benzodioxol-5-ylmethyl)tetrazol-5-yl]propyl]-4-(4-fluorophenyl)piperazine
CID 648059
7-[(1-tert-Butyl-1H-tetrazol-5-yl)-(4-propyl-piperazin-1-yl)-methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 649233
3-{[Benzo[1,3]dioxol-5-ylmethyl-(1-cyclopentyl-1H-tetrazol-5-ylmethyl)-amino]-methyl}-6,8-dimethyl-1H-quinolin-2-one
CID 649320
1-[1-(1-Benzo[1,3]dioxol-5-ylmethyl-1H-tetrazol-5-yl)-propyl]-4-(4-methoxy-phenyl)-piperazine
CID 649584
1-{(3,4-Dimethoxy-phenyl)-[1-(1,1-dimethyl-propyl)-1H-tetrazol-5-yl]-methyl}-4-(3-methoxy-phenyl)-piperazine
CID 650371
7-{[[1-(1-Benzyl-1H-tetrazol-5-yl)-2-methyl-propyl]-(3-hydroxy-propyl)-amino]-methyl}-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 650484
7-[[1-(1,1-Dimethyl-propyl)-1H-tetrazol-5-yl]-(4-ethyl-piperazin-1-yl)-methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 650605
3-{[(1-Benzyl-1H-tetrazol-5-ylmethyl)-(tetrahydro-furan-2-ylmethyl)-amino]-methyl}-6,7-dimethoxy-1H-quinolin-2-one
CID 652602
N-Benzo[1,3]dioxol-5-ylmethyl-2-[1-(3-methoxy-phenyl)-1H-tetrazol-5-ylsulfanyl]-acetamide
CID 654256

Frequently Asked Questions

What is the IUPAC name of 1-[1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]piperidin-4-yl]-3-(3-methoxyphenyl)urea?
The IUPAC name of 1-[1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]piperidin-4-yl]-3-(3-methoxyphenyl)urea (CID 3221044) is 1-[1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]piperidin-4-yl]-3-(3-methoxyphenyl)urea.
What is the SMILES notation for 1-[1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]piperidin-4-yl]-3-(3-methoxyphenyl)urea?
The canonical SMILES for 1-[1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]piperidin-4-yl]-3-(3-methoxyphenyl)urea is COc1cccc(NC(=O)NC2CCN(Cc3nnnn3Cc3ccc4c(c3)OCO4)CC2)c1.
What is the InChIKey of 1-[1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]piperidin-4-yl]-3-(3-methoxyphenyl)urea?
The InChIKey is YWNIKJWUTKTRQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O4/c1-32-19-4-2-3-18(12-19)25-23(31)24-17-7-9-29(10-8-17)14-22-26-27-28-30(22)13-16-5-6-20-21(11-16)34-15-33-20/h2-6,11-12,17H,7-10,13-15H2,1H3,(H2,24,25,31).
What are the key properties of 1-[1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]piperidin-4-yl]-3-(3-methoxyphenyl)urea?
1-[1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]piperidin-4-yl]-3-(3-methoxyphenyl)urea has a molecular weight of 465.51 g/mol, XLogP of 2.24, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]piperidin-4-yl]-3-(3-methoxyphenyl)urea is sourced from PubChem (CID 3221044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).