N-[3-[(1-tert-butyltetrazol-5-yl)-(diethylamino)methyl]phenyl]-7-chloroquinolin-4-amine

C25H30ClN7 — CID 71770158

IUPACN-[3-[(1-tert-butyltetrazol-5-yl)-(diethylamino)methyl]phenyl]-7-chloroquinolin-4-amine
SMILESCCN(CC)C(c1cccc(Nc2ccnc3cc(Cl)ccc23)c1)c1nnnn1C(C)(C)C
InChIInChI=1S/C25H30ClN7/c1-6-32(7-2)23(24-29-30-31-33(24)25(3,4)5)17-9-8-10-19(15-17)28-21-13-14-27-22-16-18(26)11-12-20(21)22/h8-16,23H,6-7H2,1-5H3,(H,27,28)
InChIKeySZTUUDCVQNNFRD-UHFFFAOYSA-N
MW464.02 g/mol
LogP5.80
Rot. Bonds7

About N-[3-[(1-tert-butyltetrazol-5-yl)-(diethylamino)methyl]phenyl]-7-chloroquinolin-4-amine

N-[3-[(1-tert-butyltetrazol-5-yl)-(diethylamino)methyl]phenyl]-7-chloroquinolin-4-amine (PubChem CID 71770158) has the molecular formula C25H30ClN7 and a molecular weight of 464.02 g/mol. Its IUPAC name is N-[3-[(1-tert-butyltetrazol-5-yl)-(diethylamino)methyl]phenyl]-7-chloroquinolin-4-amine.

Molecular Properties

Compound NameN-[3-[(1-tert-butyltetrazol-5-yl)-(diethylamino)methyl]phenyl]-7-chloroquinolin-4-amine
PubChem CID71770158
Molecular FormulaC25H30ClN7
Molecular Weight464.02 g/mol
Exact Mass463.23
IUPAC NameN-[3-[(1-tert-butyltetrazol-5-yl)-(diethylamino)methyl]phenyl]-7-chloroquinolin-4-amine
SMILESCCN(CC)C(c1cccc(Nc2ccnc3cc(Cl)ccc23)c1)c1nnnn1C(C)(C)C
InChIInChI=1S/C25H30ClN7/c1-6-32(7-2)23(24-29-30-31-33(24)25(3,4)5)17-9-8-10-19(15-17)28-21-13-14-27-22-16-18(26)11-12-20(21)22/h8-16,23H,6-7H2,1-5H3,(H,27,28)
InChIKeySZTUUDCVQNNFRD-UHFFFAOYSA-N
XLogP5.80
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.02
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(1-tert-butyltetrazol-5-yl)-(diethylamino)methyl]phenyl]-7-chloroquinolin-4-amine?
The IUPAC name of N-[3-[(1-tert-butyltetrazol-5-yl)-(diethylamino)methyl]phenyl]-7-chloroquinolin-4-amine (CID 71770158) is N-[3-[(1-tert-butyltetrazol-5-yl)-(diethylamino)methyl]phenyl]-7-chloroquinolin-4-amine.
What is the SMILES notation for N-[3-[(1-tert-butyltetrazol-5-yl)-(diethylamino)methyl]phenyl]-7-chloroquinolin-4-amine?
The canonical SMILES for N-[3-[(1-tert-butyltetrazol-5-yl)-(diethylamino)methyl]phenyl]-7-chloroquinolin-4-amine is CCN(CC)C(c1cccc(Nc2ccnc3cc(Cl)ccc23)c1)c1nnnn1C(C)(C)C.
What is the InChIKey of N-[3-[(1-tert-butyltetrazol-5-yl)-(diethylamino)methyl]phenyl]-7-chloroquinolin-4-amine?
The InChIKey is SZTUUDCVQNNFRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN7/c1-6-32(7-2)23(24-29-30-31-33(24)25(3,4)5)17-9-8-10-19(15-17)28-21-13-14-27-22-16-18(26)11-12-20(21)22/h8-16,23H,6-7H2,1-5H3,(H,27,28).
What are the key properties of N-[3-[(1-tert-butyltetrazol-5-yl)-(diethylamino)methyl]phenyl]-7-chloroquinolin-4-amine?
N-[3-[(1-tert-butyltetrazol-5-yl)-(diethylamino)methyl]phenyl]-7-chloroquinolin-4-amine has a molecular weight of 464.02 g/mol, XLogP of 5.80, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1-tert-butyltetrazol-5-yl)-(diethylamino)methyl]phenyl]-7-chloroquinolin-4-amine is sourced from PubChem (CID 71770158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).