N-[4-[(2-methylpropan-2-yl)oxy]phenyl]-4,7-dioxa-11,12,14,16-tetrazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3(8),9,13,15-pentaen-13-amine

C20H21N5O3 — CID 82563857

IUPACN-[4-[(2-methylpropan-2-yl)oxy]phenyl]-4,7-dioxa-11,12,14,16-tetrazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3(8),9,13,15-pentaen-13-amine
SMILESCC(C)(C)Oc1ccc(Nc2nc3nc4cc5c(cc4n3[nH]2)OCCO5)cc1
InChIInChI=1S/C20H21N5O3/c1-20(2,3)28-13-6-4-12(5-7-13)21-18-23-19-22-14-10-16-17(27-9-8-26-16)11-15(14)25(19)24-18/h4-7,10-11H,8-9H2,1-3H3,(H2,21,22,23,24)
InChIKeyCVKUNDRMKGLGLH-UHFFFAOYSA-N
MW379.42 g/mol
LogP3.90
Rot. Bonds3

About N-[4-[(2-methylpropan-2-yl)oxy]phenyl]-4,7-dioxa-11,12,14,16-tetrazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3(8),9,13,15-pentaen-13-amine

N-[4-[(2-methylpropan-2-yl)oxy]phenyl]-4,7-dioxa-11,12,14,16-tetrazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3(8),9,13,15-pentaen-13-amine (PubChem CID 82563857) has the molecular formula C20H21N5O3 and a molecular weight of 379.42 g/mol. Its IUPAC name is N-[4-[(2-methylpropan-2-yl)oxy]phenyl]-4,7-dioxa-11,12,14,16-tetrazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3(8),9,13,15-pentaen-13-amine.

Molecular Properties

Compound NameN-[4-[(2-methylpropan-2-yl)oxy]phenyl]-4,7-dioxa-11,12,14,16-tetrazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3(8),9,13,15-pentaen-13-amine
PubChem CID82563857
Molecular FormulaC20H21N5O3
Molecular Weight379.42 g/mol
Exact Mass379.16
IUPAC NameN-[4-[(2-methylpropan-2-yl)oxy]phenyl]-4,7-dioxa-11,12,14,16-tetrazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3(8),9,13,15-pentaen-13-amine
SMILESCC(C)(C)Oc1ccc(Nc2nc3nc4cc5c(cc4n3[nH]2)OCCO5)cc1
InChIInChI=1S/C20H21N5O3/c1-20(2,3)28-13-6-4-12(5-7-13)21-18-23-19-22-14-10-16-17(27-9-8-26-16)11-15(14)25(19)24-18/h4-7,10-11H,8-9H2,1-3H3,(H2,21,22,23,24)
InChIKeyCVKUNDRMKGLGLH-UHFFFAOYSA-N
XLogP3.90
TPSA85.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[4-[(2-methylpropan-2-yl)oxy]phenyl]-4,7-dioxa-11,12,14,16-tetrazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3(8),9,13,15-pentaen-13-amine with MolForge

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Related Compounds

6-chloro-N-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1H-[1,2,4]triazolo[1,5-a]benzimidazol-2-amine
CID 82563727
N-(3-methoxyphenyl)-4,7-dioxa-11,12,14,16-tetrazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3(8),9,13,15-pentaen-13-amine
CID 82563823
N-(3-chloro-4-fluorophenyl)-4,7-dioxa-11,12,14,16-tetrazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3(8),9,13,15-pentaen-13-amine
CID 82563839
N-cyclopropyl-4,7-dioxa-11,12,14,16-tetrazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3(8),9,13,15-pentaen-13-amine
CID 82563863
N-[3-(4,6-dioxa-10,11,13,15-tetrazatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8,12,14-pentaen-12-ylamino)phenyl]acetamide
CID 82563778
3-(4,6-dioxa-10,11,13,15-tetrazatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8,12,14-pentaen-12-ylamino)benzonitrile
CID 82563756
N-(2-fluorophenyl)-4,6-dioxa-10,11,13,15-tetrazatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8,12,14-pentaen-12-amine
CID 82563753
2-(4-nitroanilino)-1H-[1,2,4]triazolo[1,5-a]benzimidazole-6-carboxylic acid
CID 82563964
N-[4-[(6-methyl-1H-[1,2,4]triazolo[1,5-a]benzimidazol-2-yl)amino]phenyl]acetamide
CID 82563585
6-chloro-N-[4-(trifluoromethyl)phenyl]-1H-[1,2,4]triazolo[1,5-a]benzimidazol-2-amine
CID 82563719
N-[4-[(2-methylpropan-2-yl)oxy]phenyl]pyridin-4-amine
CID 82535722
4-methoxy-N-[4-[(2-methylpropan-2-yl)oxy]phenyl]aniline
CID 82535713

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2-methylpropan-2-yl)oxy]phenyl]-4,7-dioxa-11,12,14,16-tetrazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3(8),9,13,15-pentaen-13-amine?
The IUPAC name of N-[4-[(2-methylpropan-2-yl)oxy]phenyl]-4,7-dioxa-11,12,14,16-tetrazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3(8),9,13,15-pentaen-13-amine (CID 82563857) is N-[4-[(2-methylpropan-2-yl)oxy]phenyl]-4,7-dioxa-11,12,14,16-tetrazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3(8),9,13,15-pentaen-13-amine.
What is the SMILES notation for N-[4-[(2-methylpropan-2-yl)oxy]phenyl]-4,7-dioxa-11,12,14,16-tetrazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3(8),9,13,15-pentaen-13-amine?
The canonical SMILES for N-[4-[(2-methylpropan-2-yl)oxy]phenyl]-4,7-dioxa-11,12,14,16-tetrazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3(8),9,13,15-pentaen-13-amine is CC(C)(C)Oc1ccc(Nc2nc3nc4cc5c(cc4n3[nH]2)OCCO5)cc1.
What is the InChIKey of N-[4-[(2-methylpropan-2-yl)oxy]phenyl]-4,7-dioxa-11,12,14,16-tetrazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3(8),9,13,15-pentaen-13-amine?
The InChIKey is CVKUNDRMKGLGLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3/c1-20(2,3)28-13-6-4-12(5-7-13)21-18-23-19-22-14-10-16-17(27-9-8-26-16)11-15(14)25(19)24-18/h4-7,10-11H,8-9H2,1-3H3,(H2,21,22,23,24).
What are the key properties of N-[4-[(2-methylpropan-2-yl)oxy]phenyl]-4,7-dioxa-11,12,14,16-tetrazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3(8),9,13,15-pentaen-13-amine?
N-[4-[(2-methylpropan-2-yl)oxy]phenyl]-4,7-dioxa-11,12,14,16-tetrazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3(8),9,13,15-pentaen-13-amine has a molecular weight of 379.42 g/mol, XLogP of 3.90, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2-methylpropan-2-yl)oxy]phenyl]-4,7-dioxa-11,12,14,16-tetrazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3(8),9,13,15-pentaen-13-amine is sourced from PubChem (CID 82563857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).