N-butyl-5,7-dichloro-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-benzoxazol-2-amine

C25H22Cl2N6O — CID 155519969

IUPACN-butyl-5,7-dichloro-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-benzoxazol-2-amine
SMILESCCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1nc2cc(Cl)cc(Cl)c2o1
InChIInChI=1S/C25H22Cl2N6O/c1-2-3-12-33(25-28-22-14-18(26)13-21(27)23(22)34-25)15-16-8-10-17(11-9-16)19-6-4-5-7-20(19)24-29-31-32-30-24/h4-11,13-14H,2-3,12,15H2,1H3,(H,29,30,31,32)
InChIKeyRIRQEBNEBGRASB-UHFFFAOYSA-N
MW493.40 g/mol
LogP6.79
Rot. Bonds8

About N-butyl-5,7-dichloro-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-benzoxazol-2-amine

N-butyl-5,7-dichloro-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-benzoxazol-2-amine (PubChem CID 155519969) has the molecular formula C25H22Cl2N6O and a molecular weight of 493.40 g/mol. Its IUPAC name is N-butyl-5,7-dichloro-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-butyl-5,7-dichloro-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-benzoxazol-2-amine
PubChem CID155519969
Molecular FormulaC25H22Cl2N6O
Molecular Weight493.40 g/mol
Exact Mass492.12
IUPAC NameN-butyl-5,7-dichloro-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-benzoxazol-2-amine
SMILESCCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1nc2cc(Cl)cc(Cl)c2o1
InChIInChI=1S/C25H22Cl2N6O/c1-2-3-12-33(25-28-22-14-18(26)13-21(27)23(22)34-25)15-16-8-10-17(11-9-16)19-6-4-5-7-20(19)24-29-31-32-30-24/h4-11,13-14H,2-3,12,15H2,1H3,(H,29,30,31,32)
InChIKeyRIRQEBNEBGRASB-UHFFFAOYSA-N
XLogP6.79
TPSA83.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.40
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-butyl-5,7-dichloro-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-benzoxazol-2-amine with MolForge

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Related Compounds

N-butyl-5-methyl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-benzoxazol-2-amine
CID 155537257
N-butyl-2-chloro-6-methyl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-amine
CID 19791758
N-butyl-2-methyl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-amine
CID 19792003
N-butyl-2-methyl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
CID 67874673
2-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]benzoic acid
CID 15657980
N-propyl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-2-amine
CID 15658030
2-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-3-sulfonic acid
CID 19791774
N-butyl-N-[(1S)-1-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]-1,3-benzoxazol-2-amine
CID 155525712
2-[4-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-2-ethylpyrimidin-5-yl]acetic acid
CID 19791728
3,6-dimethyl-N-propyl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyridin-2-amine
CID 19791902
ethyl 4-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-2-methylpyrimidine-5-carboxylate
CID 10254184
5-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-ethylimidazole-4-carboxylic acid
CID 67820583

Frequently Asked Questions

What is the IUPAC name of N-butyl-5,7-dichloro-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-benzoxazol-2-amine?
The IUPAC name of N-butyl-5,7-dichloro-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-benzoxazol-2-amine (CID 155519969) is N-butyl-5,7-dichloro-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-butyl-5,7-dichloro-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-benzoxazol-2-amine?
The canonical SMILES for N-butyl-5,7-dichloro-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-benzoxazol-2-amine is CCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1nc2cc(Cl)cc(Cl)c2o1.
What is the InChIKey of N-butyl-5,7-dichloro-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-benzoxazol-2-amine?
The InChIKey is RIRQEBNEBGRASB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2N6O/c1-2-3-12-33(25-28-22-14-18(26)13-21(27)23(22)34-25)15-16-8-10-17(11-9-16)19-6-4-5-7-20(19)24-29-31-32-30-24/h4-11,13-14H,2-3,12,15H2,1H3,(H,29,30,31,32).
What are the key properties of N-butyl-5,7-dichloro-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-benzoxazol-2-amine?
N-butyl-5,7-dichloro-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-benzoxazol-2-amine has a molecular weight of 493.40 g/mol, XLogP of 6.79, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-5,7-dichloro-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-benzoxazol-2-amine is sourced from PubChem (CID 155519969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).