[4-[2-[[4-(butan-2-ylamino)phenyl]methyl]tetrazol-5-yl]phenyl] 2,2-dimethylpropanoate

C23H29N5O2 — CID 19977006

IUPAC[4-[2-[[4-(butan-2-ylamino)phenyl]methyl]tetrazol-5-yl]phenyl] 2,2-dimethylpropanoate
SMILESCCC(C)Nc1ccc(Cn2nnc(-c3ccc(OC(=O)C(C)(C)C)cc3)n2)cc1
InChIInChI=1S/C23H29N5O2/c1-6-16(2)24-19-11-7-17(8-12-19)15-28-26-21(25-27-28)18-9-13-20(14-10-18)30-22(29)23(3,4)5/h7-14,16,24H,6,15H2,1-5H3
InChIKeyBZMBRUJUACLYHM-UHFFFAOYSA-N
MW407.52 g/mol
LogP4.55
Rot. Bonds7

About [4-[2-[[4-(butan-2-ylamino)phenyl]methyl]tetrazol-5-yl]phenyl] 2,2-dimethylpropanoate

[4-[2-[[4-(butan-2-ylamino)phenyl]methyl]tetrazol-5-yl]phenyl] 2,2-dimethylpropanoate (PubChem CID 19977006) has the molecular formula C23H29N5O2 and a molecular weight of 407.52 g/mol. Its IUPAC name is [4-[2-[[4-(butan-2-ylamino)phenyl]methyl]tetrazol-5-yl]phenyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[2-[[4-(butan-2-ylamino)phenyl]methyl]tetrazol-5-yl]phenyl] 2,2-dimethylpropanoate
PubChem CID19977006
Molecular FormulaC23H29N5O2
Molecular Weight407.52 g/mol
Exact Mass407.23
IUPAC Name[4-[2-[[4-(butan-2-ylamino)phenyl]methyl]tetrazol-5-yl]phenyl] 2,2-dimethylpropanoate
SMILESCCC(C)Nc1ccc(Cn2nnc(-c3ccc(OC(=O)C(C)(C)C)cc3)n2)cc1
InChIInChI=1S/C23H29N5O2/c1-6-16(2)24-19-11-7-17(8-12-19)15-28-26-21(25-27-28)18-9-13-20(14-10-18)30-22(29)23(3,4)5/h7-14,16,24H,6,15H2,1-5H3
InChIKeyBZMBRUJUACLYHM-UHFFFAOYSA-N
XLogP4.55
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[2-[[4-(2-aminoethoxy)phenyl]methyl]tetrazol-5-yl]phenyl] 2,2-dimethylpropanoate;hydrochloride
CID 19976980
(2S)-2-[[4-[[5-[4-(2,2-dimethylpropanoyloxy)phenyl]tetrazol-2-yl]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 67708598
4-[[5-[3-(dimethylamino)-4-(2,2-dimethylpropanoyloxy)phenyl]tetrazol-2-yl]methyl]benzoic acid
CID 19977036
2-[5-[4-[[5-(4-chlorophenyl)tetrazol-2-yl]methyl]phenyl]tetrazol-2-yl]-N-(4-methoxyphenyl)acetamide
CID 1448588
N-[(E)-(4-ethoxyphenyl)methylideneamino]-4-[(5-phenyltetrazol-2-yl)methyl]benzamide
CID 42995318
5-(4-bromophenyl)-2-[(4-tert-butylphenyl)methyl]tetrazole
CID 7490330
N-tert-butyl-2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
CID 3178673
(2R)-N-tert-butyl-2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
CID 40632038
[4-(propylamino)phenyl] 2,2-dimethylpropanoate
CID 82532439
4-[[5-(4-aminophenyl)tetrazol-2-yl]methyl]-N-hydroxybenzamide
CID 135357638
N-[[(2R)-butan-2-yl]carbamoyl]-2-[5-(4-fluorophenyl)tetrazol-2-yl]acetamide
CID 7713348
N-(4-ethylphenyl)-2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]acetamide
CID 7490049

Frequently Asked Questions

What is the IUPAC name of [4-[2-[[4-(butan-2-ylamino)phenyl]methyl]tetrazol-5-yl]phenyl] 2,2-dimethylpropanoate?
The IUPAC name of [4-[2-[[4-(butan-2-ylamino)phenyl]methyl]tetrazol-5-yl]phenyl] 2,2-dimethylpropanoate (CID 19977006) is [4-[2-[[4-(butan-2-ylamino)phenyl]methyl]tetrazol-5-yl]phenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[2-[[4-(butan-2-ylamino)phenyl]methyl]tetrazol-5-yl]phenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-[2-[[4-(butan-2-ylamino)phenyl]methyl]tetrazol-5-yl]phenyl] 2,2-dimethylpropanoate is CCC(C)Nc1ccc(Cn2nnc(-c3ccc(OC(=O)C(C)(C)C)cc3)n2)cc1.
What is the InChIKey of [4-[2-[[4-(butan-2-ylamino)phenyl]methyl]tetrazol-5-yl]phenyl] 2,2-dimethylpropanoate?
The InChIKey is BZMBRUJUACLYHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2/c1-6-16(2)24-19-11-7-17(8-12-19)15-28-26-21(25-27-28)18-9-13-20(14-10-18)30-22(29)23(3,4)5/h7-14,16,24H,6,15H2,1-5H3.
What are the key properties of [4-[2-[[4-(butan-2-ylamino)phenyl]methyl]tetrazol-5-yl]phenyl] 2,2-dimethylpropanoate?
[4-[2-[[4-(butan-2-ylamino)phenyl]methyl]tetrazol-5-yl]phenyl] 2,2-dimethylpropanoate has a molecular weight of 407.52 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[[4-(butan-2-ylamino)phenyl]methyl]tetrazol-5-yl]phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 19977006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).