(1S)-1-(1-tert-butyltetrazol-5-yl)-N-[(4-chlorophenyl)methyl]-1-(4-methylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]methanamine

C25H32ClN5O — CID 124764168

IUPAC(1S)-1-(1-tert-butyltetrazol-5-yl)-N-[(4-chlorophenyl)methyl]-1-(4-methylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]methanamine
SMILESCc1ccc([C@@H](c2nnnn2C(C)(C)C)N(Cc2ccc(Cl)cc2)C[C@H]2CCCO2)cc1
InChIInChI=1S/C25H32ClN5O/c1-18-7-11-20(12-8-18)23(24-27-28-29-31(24)25(2,3)4)30(17-22-6-5-15-32-22)16-19-9-13-21(26)14-10-19/h7-14,22-23H,5-6,15-17H2,1-4H3/t22-,23+/m1/s1
InChIKeyUAHCTATXPWTQIH-PKTZIBPZSA-N
MW454.02 g/mol
LogP5.16
Rot. Bonds7

About (1S)-1-(1-tert-butyltetrazol-5-yl)-N-[(4-chlorophenyl)methyl]-1-(4-methylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]methanamine

(1S)-1-(1-tert-butyltetrazol-5-yl)-N-[(4-chlorophenyl)methyl]-1-(4-methylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]methanamine (PubChem CID 124764168) has the molecular formula C25H32ClN5O and a molecular weight of 454.02 g/mol. Its IUPAC name is (1S)-1-(1-tert-butyltetrazol-5-yl)-N-[(4-chlorophenyl)methyl]-1-(4-methylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]methanamine.

Molecular Properties

Compound Name(1S)-1-(1-tert-butyltetrazol-5-yl)-N-[(4-chlorophenyl)methyl]-1-(4-methylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]methanamine
PubChem CID124764168
Molecular FormulaC25H32ClN5O
Molecular Weight454.02 g/mol
Exact Mass453.23
IUPAC Name(1S)-1-(1-tert-butyltetrazol-5-yl)-N-[(4-chlorophenyl)methyl]-1-(4-methylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]methanamine
SMILESCc1ccc([C@@H](c2nnnn2C(C)(C)C)N(Cc2ccc(Cl)cc2)C[C@H]2CCCO2)cc1
InChIInChI=1S/C25H32ClN5O/c1-18-7-11-20(12-8-18)23(24-27-28-29-31(24)25(2,3)4)30(17-22-6-5-15-32-22)16-19-9-13-21(26)14-10-19/h7-14,22-23H,5-6,15-17H2,1-4H3/t22-,23+/m1/s1
InChIKeyUAHCTATXPWTQIH-PKTZIBPZSA-N
XLogP5.16
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.02
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1-tert-butyltetrazol-5-yl)-1-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)methanamine;hydrochloride
CID 171700106
3-[(R)-(1-tert-butyltetrazol-5-yl)-[(4-chlorophenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one
CID 124898135
3-[(R)-[(4-chlorophenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 124900329
N-[(1-tert-butyltetrazol-5-yl)methyl]-N-[(4-chlorophenyl)methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 7140997
3-[(S)-(1-tert-butyltetrazol-5-yl)-[(4-methoxyphenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 1074229
(1R)-1-(1-cyclopentyltetrazol-5-yl)-1-(4-methylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]-N-(pyridin-3-ylmethyl)methanamine
CID 124764092
3-[(R)-(1-tert-butyltetrazol-5-yl)-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one
CID 1074231
3-[(S)-(1-tert-butyltetrazol-5-yl)-[(4-methoxyphenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-6-ethyl-1H-quinolin-2-one
CID 124900277
1-(1-cyclohexyltetrazol-5-yl)-N-(furan-2-ylmethyl)-1-(4-methylphenyl)-N-(oxolan-2-ylmethyl)methanamine
CID 3193711
3-[[(4-chlorophenyl)methyl-(oxolan-2-ylmethyl)amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one
CID 3862327
3-[[[(1S)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 1436118
(1S)-N-benzyl-1-(1-tert-butyltetrazol-5-yl)-1-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]methanamine
CID 25413953

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(1-tert-butyltetrazol-5-yl)-N-[(4-chlorophenyl)methyl]-1-(4-methylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]methanamine?
The IUPAC name of (1S)-1-(1-tert-butyltetrazol-5-yl)-N-[(4-chlorophenyl)methyl]-1-(4-methylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]methanamine (CID 124764168) is (1S)-1-(1-tert-butyltetrazol-5-yl)-N-[(4-chlorophenyl)methyl]-1-(4-methylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]methanamine.
What is the SMILES notation for (1S)-1-(1-tert-butyltetrazol-5-yl)-N-[(4-chlorophenyl)methyl]-1-(4-methylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]methanamine?
The canonical SMILES for (1S)-1-(1-tert-butyltetrazol-5-yl)-N-[(4-chlorophenyl)methyl]-1-(4-methylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]methanamine is Cc1ccc([C@@H](c2nnnn2C(C)(C)C)N(Cc2ccc(Cl)cc2)C[C@H]2CCCO2)cc1.
What is the InChIKey of (1S)-1-(1-tert-butyltetrazol-5-yl)-N-[(4-chlorophenyl)methyl]-1-(4-methylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]methanamine?
The InChIKey is UAHCTATXPWTQIH-PKTZIBPZSA-N. The full InChI is InChI=1S/C25H32ClN5O/c1-18-7-11-20(12-8-18)23(24-27-28-29-31(24)25(2,3)4)30(17-22-6-5-15-32-22)16-19-9-13-21(26)14-10-19/h7-14,22-23H,5-6,15-17H2,1-4H3/t22-,23+/m1/s1.
What are the key properties of (1S)-1-(1-tert-butyltetrazol-5-yl)-N-[(4-chlorophenyl)methyl]-1-(4-methylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]methanamine?
(1S)-1-(1-tert-butyltetrazol-5-yl)-N-[(4-chlorophenyl)methyl]-1-(4-methylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]methanamine has a molecular weight of 454.02 g/mol, XLogP of 5.16, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(1-tert-butyltetrazol-5-yl)-N-[(4-chlorophenyl)methyl]-1-(4-methylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]methanamine is sourced from PubChem (CID 124764168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).