2-[5-[(2-chlorophenyl)-morpholin-4-ylmethyl]tetrazol-1-yl]ethyl N-(4-chlorophenyl)carbamate

C21H22Cl2N6O3 — CID 3136029

IUPAC2-[5-[(2-chlorophenyl)-morpholin-4-ylmethyl]tetrazol-1-yl]ethyl N-(4-chlorophenyl)carbamate
SMILESO=C(Nc1ccc(Cl)cc1)OCCn1nnnc1C(c1ccccc1Cl)N1CCOCC1
InChIInChI=1S/C21H22Cl2N6O3/c22-15-5-7-16(8-6-15)24-21(30)32-14-11-29-20(25-26-27-29)19(28-9-12-31-13-10-28)17-3-1-2-4-18(17)23/h1-8,19H,9-14H2,(H,24,30)
InChIKeyNVZZXTOSSAESJJ-UHFFFAOYSA-N
MW477.35 g/mol
LogP3.65
Rot. Bonds7

About 2-[5-[(2-chlorophenyl)-morpholin-4-ylmethyl]tetrazol-1-yl]ethyl N-(4-chlorophenyl)carbamate

2-[5-[(2-chlorophenyl)-morpholin-4-ylmethyl]tetrazol-1-yl]ethyl N-(4-chlorophenyl)carbamate (PubChem CID 3136029) has the molecular formula C21H22Cl2N6O3 and a molecular weight of 477.35 g/mol. Its IUPAC name is 2-[5-[(2-chlorophenyl)-morpholin-4-ylmethyl]tetrazol-1-yl]ethyl N-(4-chlorophenyl)carbamate.

Molecular Properties

Compound Name2-[5-[(2-chlorophenyl)-morpholin-4-ylmethyl]tetrazol-1-yl]ethyl N-(4-chlorophenyl)carbamate
PubChem CID3136029
Molecular FormulaC21H22Cl2N6O3
Molecular Weight477.35 g/mol
Exact Mass476.11
IUPAC Name2-[5-[(2-chlorophenyl)-morpholin-4-ylmethyl]tetrazol-1-yl]ethyl N-(4-chlorophenyl)carbamate
SMILESO=C(Nc1ccc(Cl)cc1)OCCn1nnnc1C(c1ccccc1Cl)N1CCOCC1
InChIInChI=1S/C21H22Cl2N6O3/c22-15-5-7-16(8-6-15)24-21(30)32-14-11-29-20(25-26-27-29)19(28-9-12-31-13-10-28)17-3-1-2-4-18(17)23/h1-8,19H,9-14H2,(H,24,30)
InChIKeyNVZZXTOSSAESJJ-UHFFFAOYSA-N
XLogP3.65
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.35
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2-chlorophenyl)-morpholin-4-ylmethyl]tetrazol-1-yl]ethyl N-(4-chlorophenyl)carbamate?
The IUPAC name of 2-[5-[(2-chlorophenyl)-morpholin-4-ylmethyl]tetrazol-1-yl]ethyl N-(4-chlorophenyl)carbamate (CID 3136029) is 2-[5-[(2-chlorophenyl)-morpholin-4-ylmethyl]tetrazol-1-yl]ethyl N-(4-chlorophenyl)carbamate.
What is the SMILES notation for 2-[5-[(2-chlorophenyl)-morpholin-4-ylmethyl]tetrazol-1-yl]ethyl N-(4-chlorophenyl)carbamate?
The canonical SMILES for 2-[5-[(2-chlorophenyl)-morpholin-4-ylmethyl]tetrazol-1-yl]ethyl N-(4-chlorophenyl)carbamate is O=C(Nc1ccc(Cl)cc1)OCCn1nnnc1C(c1ccccc1Cl)N1CCOCC1.
What is the InChIKey of 2-[5-[(2-chlorophenyl)-morpholin-4-ylmethyl]tetrazol-1-yl]ethyl N-(4-chlorophenyl)carbamate?
The InChIKey is NVZZXTOSSAESJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N6O3/c22-15-5-7-16(8-6-15)24-21(30)32-14-11-29-20(25-26-27-29)19(28-9-12-31-13-10-28)17-3-1-2-4-18(17)23/h1-8,19H,9-14H2,(H,24,30).
What are the key properties of 2-[5-[(2-chlorophenyl)-morpholin-4-ylmethyl]tetrazol-1-yl]ethyl N-(4-chlorophenyl)carbamate?
2-[5-[(2-chlorophenyl)-morpholin-4-ylmethyl]tetrazol-1-yl]ethyl N-(4-chlorophenyl)carbamate has a molecular weight of 477.35 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2-chlorophenyl)-morpholin-4-ylmethyl]tetrazol-1-yl]ethyl N-(4-chlorophenyl)carbamate is sourced from PubChem (CID 3136029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).