2-chloro-4-[cyclobutylmethyl-[(1S)-3-methyl-1-(1-methyltetrazol-5-yl)butyl]amino]benzonitrile

C19H25ClN6 — CID 45267222

IUPAC2-chloro-4-[cyclobutylmethyl-[(1S)-3-methyl-1-(1-methyltetrazol-5-yl)butyl]amino]benzonitrile
SMILESCC(C)C[C@@H](c1nnnn1C)N(CC1CCC1)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C19H25ClN6/c1-13(2)9-18(19-22-23-24-25(19)3)26(12-14-5-4-6-14)16-8-7-15(11-21)17(20)10-16/h7-8,10,13-14,18H,4-6,9,12H2,1-3H3/t18-/m0/s1
InChIKeyNRNKWZJLUHDQSO-SFHVURJKSA-N
MW372.90 g/mol
LogP4.13
Rot. Bonds7

About 2-chloro-4-[cyclobutylmethyl-[(1S)-3-methyl-1-(1-methyltetrazol-5-yl)butyl]amino]benzonitrile

2-chloro-4-[cyclobutylmethyl-[(1S)-3-methyl-1-(1-methyltetrazol-5-yl)butyl]amino]benzonitrile (PubChem CID 45267222) has the molecular formula C19H25ClN6 and a molecular weight of 372.90 g/mol. Its IUPAC name is 2-chloro-4-[cyclobutylmethyl-[(1S)-3-methyl-1-(1-methyltetrazol-5-yl)butyl]amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[cyclobutylmethyl-[(1S)-3-methyl-1-(1-methyltetrazol-5-yl)butyl]amino]benzonitrile
PubChem CID45267222
Molecular FormulaC19H25ClN6
Molecular Weight372.90 g/mol
Exact Mass372.18
IUPAC Name2-chloro-4-[cyclobutylmethyl-[(1S)-3-methyl-1-(1-methyltetrazol-5-yl)butyl]amino]benzonitrile
SMILESCC(C)C[C@@H](c1nnnn1C)N(CC1CCC1)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C19H25ClN6/c1-13(2)9-18(19-22-23-24-25(19)3)26(12-14-5-4-6-14)16-8-7-15(11-21)17(20)10-16/h7-8,10,13-14,18H,4-6,9,12H2,1-3H3/t18-/m0/s1
InChIKeyNRNKWZJLUHDQSO-SFHVURJKSA-N
XLogP4.13
TPSA70.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.90
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[cyclobutylmethyl-[(1S)-3-methyl-1-(1-methyltetrazol-5-yl)butyl]amino]benzonitrile?
The IUPAC name of 2-chloro-4-[cyclobutylmethyl-[(1S)-3-methyl-1-(1-methyltetrazol-5-yl)butyl]amino]benzonitrile (CID 45267222) is 2-chloro-4-[cyclobutylmethyl-[(1S)-3-methyl-1-(1-methyltetrazol-5-yl)butyl]amino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[cyclobutylmethyl-[(1S)-3-methyl-1-(1-methyltetrazol-5-yl)butyl]amino]benzonitrile?
The canonical SMILES for 2-chloro-4-[cyclobutylmethyl-[(1S)-3-methyl-1-(1-methyltetrazol-5-yl)butyl]amino]benzonitrile is CC(C)C[C@@H](c1nnnn1C)N(CC1CCC1)c1ccc(C#N)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[cyclobutylmethyl-[(1S)-3-methyl-1-(1-methyltetrazol-5-yl)butyl]amino]benzonitrile?
The InChIKey is NRNKWZJLUHDQSO-SFHVURJKSA-N. The full InChI is InChI=1S/C19H25ClN6/c1-13(2)9-18(19-22-23-24-25(19)3)26(12-14-5-4-6-14)16-8-7-15(11-21)17(20)10-16/h7-8,10,13-14,18H,4-6,9,12H2,1-3H3/t18-/m0/s1.
What are the key properties of 2-chloro-4-[cyclobutylmethyl-[(1S)-3-methyl-1-(1-methyltetrazol-5-yl)butyl]amino]benzonitrile?
2-chloro-4-[cyclobutylmethyl-[(1S)-3-methyl-1-(1-methyltetrazol-5-yl)butyl]amino]benzonitrile has a molecular weight of 372.90 g/mol, XLogP of 4.13, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[cyclobutylmethyl-[(1S)-3-methyl-1-(1-methyltetrazol-5-yl)butyl]amino]benzonitrile is sourced from PubChem (CID 45267222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).