N-[4-[4-amino-6,7-dimethyl-2-[(prop-1-en-2-ylamino)oxymethyl]imidazo[4,5-c]pyridin-1-yl]butyl]benzamide

C23H30N6O2 — CID 91239280

IUPACN-[4-[4-amino-6,7-dimethyl-2-[(prop-1-en-2-ylamino)oxymethyl]imidazo[4,5-c]pyridin-1-yl]butyl]benzamide
SMILESC=C(C)NOCc1nc2c(N)nc(C)c(C)c2n1CCCCNC(=O)c1ccccc1
InChIInChI=1S/C23H30N6O2/c1-15(2)28-31-14-19-27-20-21(16(3)17(4)26-22(20)24)29(19)13-9-8-12-25-23(30)18-10-6-5-7-11-18/h5-7,10-11,28H,1,8-9,12-14H2,2-4H3,(H2,24,26)(H,25,30)
InChIKeyAEAXRSOHXRXTIZ-UHFFFAOYSA-N
MW422.53 g/mol
LogP3.40
Rot. Bonds10

About N-[4-[4-amino-6,7-dimethyl-2-[(prop-1-en-2-ylamino)oxymethyl]imidazo[4,5-c]pyridin-1-yl]butyl]benzamide

N-[4-[4-amino-6,7-dimethyl-2-[(prop-1-en-2-ylamino)oxymethyl]imidazo[4,5-c]pyridin-1-yl]butyl]benzamide (PubChem CID 91239280) has the molecular formula C23H30N6O2 and a molecular weight of 422.53 g/mol. Its IUPAC name is N-[4-[4-amino-6,7-dimethyl-2-[(prop-1-en-2-ylamino)oxymethyl]imidazo[4,5-c]pyridin-1-yl]butyl]benzamide.

Molecular Properties

Compound NameN-[4-[4-amino-6,7-dimethyl-2-[(prop-1-en-2-ylamino)oxymethyl]imidazo[4,5-c]pyridin-1-yl]butyl]benzamide
PubChem CID91239280
Molecular FormulaC23H30N6O2
Molecular Weight422.53 g/mol
Exact Mass422.24
IUPAC NameN-[4-[4-amino-6,7-dimethyl-2-[(prop-1-en-2-ylamino)oxymethyl]imidazo[4,5-c]pyridin-1-yl]butyl]benzamide
SMILESC=C(C)NOCc1nc2c(N)nc(C)c(C)c2n1CCCCNC(=O)c1ccccc1
InChIInChI=1S/C23H30N6O2/c1-15(2)28-31-14-19-27-20-21(16(3)17(4)26-22(20)24)29(19)13-9-8-12-25-23(30)18-10-6-5-7-11-18/h5-7,10-11,28H,1,8-9,12-14H2,2-4H3,(H2,24,26)(H,25,30)
InChIKeyAEAXRSOHXRXTIZ-UHFFFAOYSA-N
XLogP3.40
TPSA107.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-[4-amino-6,7-dimethyl-2-[(prop-1-en-2-ylamino)oxymethyl]imidazo[4,5-c]pyridin-1-yl]butyl]-2-methylpropanamide
CID 91464354
5-[4-amino-6,7-dimethyl-2-[(prop-1-en-2-ylamino)oxymethyl]imidazo[4,5-c]pyridin-1-yl]pentane-1-sulfonamide
CID 91223283
1-[4-[4-amino-6,7-dimethyl-2-[(prop-1-en-2-ylamino)oxymethyl]imidazo[4,5-c]pyridin-1-yl]butyl]-3-cyclohexylurea
CID 91421671
N-[4-[11-[(ethenylamino)oxymethyl]-7,8-dimethyl-3,4,5,6,10,12-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]butyl]benzamide
CID 91373227
N-[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl]benzamide
CID 23512725
1-[3-[4-amino-2-(ethoxymethyl)-6,7-dimethylimidazo[4,5-c]pyridin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 22729795
N-[2-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethoxy]ethyl]benzamide
CID 20608822
N-[2-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethoxy]ethyl]benzamide;ethane
CID 142145306
1-[3-[4-amino-2-(ethoxymethyl)-6,7-dimethylimidazo[4,5-c]pyridin-1-yl]propyl]-3-(4-methylphenyl)sulfonylurea
CID 22729809
N-[4-[4-amino-2-(ethoxymethyl)-6-methylimidazo[4,5-c]pyridin-1-yl]butyl]naphthalene-2-carboxamide
CID 22729666
N-[4-(4-amino-6,7-dimethylimidazo[4,5-c]pyridin-1-yl)butyl]-4-(trifluoromethoxy)benzamide
CID 22729629
4-amino-N-[4-[4-amino-2-(ethoxymethyl)imidazo[4,5-c][1,5]naphthyridin-1-yl]butyl]-3-methoxybenzamide
CID 162737189

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-6,7-dimethyl-2-[(prop-1-en-2-ylamino)oxymethyl]imidazo[4,5-c]pyridin-1-yl]butyl]benzamide?
The IUPAC name of N-[4-[4-amino-6,7-dimethyl-2-[(prop-1-en-2-ylamino)oxymethyl]imidazo[4,5-c]pyridin-1-yl]butyl]benzamide (CID 91239280) is N-[4-[4-amino-6,7-dimethyl-2-[(prop-1-en-2-ylamino)oxymethyl]imidazo[4,5-c]pyridin-1-yl]butyl]benzamide.
What is the SMILES notation for N-[4-[4-amino-6,7-dimethyl-2-[(prop-1-en-2-ylamino)oxymethyl]imidazo[4,5-c]pyridin-1-yl]butyl]benzamide?
The canonical SMILES for N-[4-[4-amino-6,7-dimethyl-2-[(prop-1-en-2-ylamino)oxymethyl]imidazo[4,5-c]pyridin-1-yl]butyl]benzamide is C=C(C)NOCc1nc2c(N)nc(C)c(C)c2n1CCCCNC(=O)c1ccccc1.
What is the InChIKey of N-[4-[4-amino-6,7-dimethyl-2-[(prop-1-en-2-ylamino)oxymethyl]imidazo[4,5-c]pyridin-1-yl]butyl]benzamide?
The InChIKey is AEAXRSOHXRXTIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O2/c1-15(2)28-31-14-19-27-20-21(16(3)17(4)26-22(20)24)29(19)13-9-8-12-25-23(30)18-10-6-5-7-11-18/h5-7,10-11,28H,1,8-9,12-14H2,2-4H3,(H2,24,26)(H,25,30).
What are the key properties of N-[4-[4-amino-6,7-dimethyl-2-[(prop-1-en-2-ylamino)oxymethyl]imidazo[4,5-c]pyridin-1-yl]butyl]benzamide?
N-[4-[4-amino-6,7-dimethyl-2-[(prop-1-en-2-ylamino)oxymethyl]imidazo[4,5-c]pyridin-1-yl]butyl]benzamide has a molecular weight of 422.53 g/mol, XLogP of 3.40, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-6,7-dimethyl-2-[(prop-1-en-2-ylamino)oxymethyl]imidazo[4,5-c]pyridin-1-yl]butyl]benzamide is sourced from PubChem (CID 91239280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).