N-(4-chloro-2-ethylphenyl)-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-amine

C21H24ClN5 — CID 56659949

IUPACN-(4-chloro-2-ethylphenyl)-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-amine
SMILESCCc1cc(Cl)ccc1Nc1nc2ccnn2c2c1ccn2C(CC)CC
InChIInChI=1S/C21H24ClN5/c1-4-14-13-15(22)7-8-18(14)24-20-17-10-12-26(16(5-2)6-3)21(17)27-19(25-20)9-11-23-27/h7-13,16H,4-6H2,1-3H3,(H,24,25)
InChIKeyUMMMHPGCVORHON-UHFFFAOYSA-N
MW381.91 g/mol
LogP6.00
Rot. Bonds6

About N-(4-chloro-2-ethylphenyl)-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-amine

N-(4-chloro-2-ethylphenyl)-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-amine (PubChem CID 56659949) has the molecular formula C21H24ClN5 and a molecular weight of 381.91 g/mol. Its IUPAC name is N-(4-chloro-2-ethylphenyl)-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-amine.

Molecular Properties

Compound NameN-(4-chloro-2-ethylphenyl)-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-amine
PubChem CID56659949
Molecular FormulaC21H24ClN5
Molecular Weight381.91 g/mol
Exact Mass381.17
IUPAC NameN-(4-chloro-2-ethylphenyl)-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-amine
SMILESCCc1cc(Cl)ccc1Nc1nc2ccnn2c2c1ccn2C(CC)CC
InChIInChI=1S/C21H24ClN5/c1-4-14-13-15(22)7-8-18(14)24-20-17-10-12-26(16(5-2)6-3)21(17)27-19(25-20)9-11-23-27/h7-13,16H,4-6H2,1-3H3,(H,24,25)
InChIKeyUMMMHPGCVORHON-UHFFFAOYSA-N
XLogP6.00
TPSA47.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.91
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(4-chloro-2-ethylphenyl)-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-ethylphenyl)-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-amine?
The IUPAC name of N-(4-chloro-2-ethylphenyl)-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-amine (CID 56659949) is N-(4-chloro-2-ethylphenyl)-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-amine.
What is the SMILES notation for N-(4-chloro-2-ethylphenyl)-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-amine?
The canonical SMILES for N-(4-chloro-2-ethylphenyl)-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-amine is CCc1cc(Cl)ccc1Nc1nc2ccnn2c2c1ccn2C(CC)CC.
What is the InChIKey of N-(4-chloro-2-ethylphenyl)-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-amine?
The InChIKey is UMMMHPGCVORHON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN5/c1-4-14-13-15(22)7-8-18(14)24-20-17-10-12-26(16(5-2)6-3)21(17)27-19(25-20)9-11-23-27/h7-13,16H,4-6H2,1-3H3,(H,24,25).
What are the key properties of N-(4-chloro-2-ethylphenyl)-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-amine?
N-(4-chloro-2-ethylphenyl)-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-amine has a molecular weight of 381.91 g/mol, XLogP of 6.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-ethylphenyl)-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-amine is sourced from PubChem (CID 56659949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).