benzyl-[(2-chlorophenyl)methyl]-[(1R)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-2-methylpropyl]azanium

C22H29ClN5O+ — CID 7140928

IUPACbenzyl-[(2-chlorophenyl)methyl]-[(1R)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-2-methylpropyl]azanium
SMILESCOCCn1nnnc1[C@@H](C(C)C)[NH+](Cc1ccccc1)Cc1ccccc1Cl
InChIInChI=1S/C22H28ClN5O/c1-17(2)21(22-24-25-26-28(22)13-14-29-3)27(15-18-9-5-4-6-10-18)16-19-11-7-8-12-20(19)23/h4-12,17,21H,13-16H2,1-3H3/p+1/t21-/m1/s1
InChIKeyLLSXXQRRLRTTDF-OAQYLSRUSA-O
MW414.96 g/mol
LogP2.96
Rot. Bonds10

About benzyl-[(2-chlorophenyl)methyl]-[(1R)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-2-methylpropyl]azanium

benzyl-[(2-chlorophenyl)methyl]-[(1R)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-2-methylpropyl]azanium (PubChem CID 7140928) has the molecular formula C22H29ClN5O+ and a molecular weight of 414.96 g/mol. Its IUPAC name is benzyl-[(2-chlorophenyl)methyl]-[(1R)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-2-methylpropyl]azanium.

Molecular Properties

Compound Namebenzyl-[(2-chlorophenyl)methyl]-[(1R)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-2-methylpropyl]azanium
PubChem CID7140928
Molecular FormulaC22H29ClN5O+
Molecular Weight414.96 g/mol
Exact Mass414.21
IUPAC Namebenzyl-[(2-chlorophenyl)methyl]-[(1R)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-2-methylpropyl]azanium
SMILESCOCCn1nnnc1[C@@H](C(C)C)[NH+](Cc1ccccc1)Cc1ccccc1Cl
InChIInChI=1S/C22H28ClN5O/c1-17(2)21(22-24-25-26-28(22)13-14-29-3)27(15-18-9-5-4-6-10-18)16-19-11-7-8-12-20(19)23/h4-12,17,21H,13-16H2,1-3H3/p+1/t21-/m1/s1
InChIKeyLLSXXQRRLRTTDF-OAQYLSRUSA-O
XLogP2.96
TPSA57.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.96
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1R)-N-[(2-chlorophenyl)methyl]-1-[1-(2-methoxyethyl)tetrazol-5-yl]-N-[(4-methoxyphenyl)methyl]-2-methylpropan-1-amine
CID 25413865
N-benzyl-N-[(2-chlorophenyl)methyl]-1-[1-(2-methoxyethyl)tetrazol-5-yl]-1-[3-(trifluoromethyl)phenyl]methanamine
CID 3229311
benzyl-ethyl-[(1R)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]azanium
CID 7140457
dibenzyl-[(1S)-1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-2-methylpropyl]azanium
CID 7073477
1-benzyl-4-[[1-(2-methoxyethyl)tetrazol-5-yl]-phenylmethyl]piperazine
CID 3209274
3-[[benzyl-[(2-chlorophenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one
CID 3150089
3-[(R)-[benzyl-[(2-chlorophenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one
CID 28607072
1-[2-methyl-1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]piperidine
CID 3213474
N-(2-methoxyethyl)-1-[1-(3-phenylpropyl)tetrazol-5-yl]ethanamine
CID 103085538
3-[[benzyl-[(2-chlorophenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one
CID 3150373
(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(2-hydroxyethyl)-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-2-methylpropyl]azanium
CID 7383243
1-benzyl-4-[[1-(2-methoxyethyl)tetrazol-5-yl]-(2-methoxyphenyl)methyl]piperazine
CID 3209350

Frequently Asked Questions

What is the IUPAC name of benzyl-[(2-chlorophenyl)methyl]-[(1R)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-2-methylpropyl]azanium?
The IUPAC name of benzyl-[(2-chlorophenyl)methyl]-[(1R)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-2-methylpropyl]azanium (CID 7140928) is benzyl-[(2-chlorophenyl)methyl]-[(1R)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-2-methylpropyl]azanium.
What is the SMILES notation for benzyl-[(2-chlorophenyl)methyl]-[(1R)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-2-methylpropyl]azanium?
The canonical SMILES for benzyl-[(2-chlorophenyl)methyl]-[(1R)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-2-methylpropyl]azanium is COCCn1nnnc1[C@@H](C(C)C)[NH+](Cc1ccccc1)Cc1ccccc1Cl.
What is the InChIKey of benzyl-[(2-chlorophenyl)methyl]-[(1R)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-2-methylpropyl]azanium?
The InChIKey is LLSXXQRRLRTTDF-OAQYLSRUSA-O. The full InChI is InChI=1S/C22H28ClN5O/c1-17(2)21(22-24-25-26-28(22)13-14-29-3)27(15-18-9-5-4-6-10-18)16-19-11-7-8-12-20(19)23/h4-12,17,21H,13-16H2,1-3H3/p+1/t21-/m1/s1.
What are the key properties of benzyl-[(2-chlorophenyl)methyl]-[(1R)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-2-methylpropyl]azanium?
benzyl-[(2-chlorophenyl)methyl]-[(1R)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-2-methylpropyl]azanium has a molecular weight of 414.96 g/mol, XLogP of 2.96, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[(2-chlorophenyl)methyl]-[(1R)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-2-methylpropyl]azanium is sourced from PubChem (CID 7140928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).