N-[3-(dimethylamino)-2,2-dimethylpropyl]-3-[[2-hexyl-7-[(E)-4-hydroxy-3-oxobut-1-enyl]imidazo[1,2-a]pyridin-3-yl]amino]propanamide

C27H43N5O3 — CID 149410441

IUPACN-[3-(dimethylamino)-2,2-dimethylpropyl]-3-[[2-hexyl-7-[(E)-4-hydroxy-3-oxobut-1-enyl]imidazo[1,2-a]pyridin-3-yl]amino]propanamide
SMILESCCCCCCc1nc2cc(/C=C/C(=O)CO)ccn2c1NCCC(=O)NCC(C)(C)CN(C)C
InChIInChI=1S/C27H43N5O3/c1-6-7-8-9-10-23-26(28-15-13-25(35)29-19-27(2,3)20-31(4)5)32-16-14-21(17-24(32)30-23)11-12-22(34)18-33/h11-12,14,16-17,28,33H,6-10,13,15,18-20H2,1-5H3,(H,29,35)/b12-11+
InChIKeyYRDKZBXCWZCPHL-VAWYXSNFSA-N
MW485.67 g/mol
LogP3.54
Rot. Bonds16

About N-[3-(dimethylamino)-2,2-dimethylpropyl]-3-[[2-hexyl-7-[(E)-4-hydroxy-3-oxobut-1-enyl]imidazo[1,2-a]pyridin-3-yl]amino]propanamide

N-[3-(dimethylamino)-2,2-dimethylpropyl]-3-[[2-hexyl-7-[(E)-4-hydroxy-3-oxobut-1-enyl]imidazo[1,2-a]pyridin-3-yl]amino]propanamide (PubChem CID 149410441) has the molecular formula C27H43N5O3 and a molecular weight of 485.67 g/mol. Its IUPAC name is N-[3-(dimethylamino)-2,2-dimethylpropyl]-3-[[2-hexyl-7-[(E)-4-hydroxy-3-oxobut-1-enyl]imidazo[1,2-a]pyridin-3-yl]amino]propanamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)-2,2-dimethylpropyl]-3-[[2-hexyl-7-[(E)-4-hydroxy-3-oxobut-1-enyl]imidazo[1,2-a]pyridin-3-yl]amino]propanamide
PubChem CID149410441
Molecular FormulaC27H43N5O3
Molecular Weight485.67 g/mol
Exact Mass485.34
IUPAC NameN-[3-(dimethylamino)-2,2-dimethylpropyl]-3-[[2-hexyl-7-[(E)-4-hydroxy-3-oxobut-1-enyl]imidazo[1,2-a]pyridin-3-yl]amino]propanamide
SMILESCCCCCCc1nc2cc(/C=C/C(=O)CO)ccn2c1NCCC(=O)NCC(C)(C)CN(C)C
InChIInChI=1S/C27H43N5O3/c1-6-7-8-9-10-23-26(28-15-13-25(35)29-19-27(2,3)20-31(4)5)32-16-14-21(17-24(32)30-23)11-12-22(34)18-33/h11-12,14,16-17,28,33H,6-10,13,15,18-20H2,1-5H3,(H,29,35)/b12-11+
InChIKeyYRDKZBXCWZCPHL-VAWYXSNFSA-N
XLogP3.54
TPSA98.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.67
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[[2-hexyl-7-[(E)-4-hydroxy-3-oxobut-1-enyl]imidazo[1,2-a]pyridin-3-yl]amino]-N-(2-methoxyethyl)propanamide
CID 146753571
N-[2-(diethylamino)ethyl]-3-[[2-hexyl-7-[3-(hydroxyamino)-3-oxoprop-1-enyl]imidazo[1,2-a]pyridin-3-yl]amino]propanamide
CID 73151363
3-[[2-hexyl-7-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]imidazo[1,2-a]pyridin-3-yl]amino]-N-(2-methylsulfanylethyl)propanamide
CID 11950750
N-[2-(diethylamino)ethyl]-3-[[2-hexyl-7-[(E)-3-hydroxy-3-(hydroxyamino)prop-1-enyl]imidazo[1,2-a]pyridin-3-yl]amino]propanamide
CID 143296704
3-[[2-hexyl-7-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]imidazo[1,2-a]pyridin-3-yl]amino]-N-[(1R)-1-hydroxyiodanuidyl-2-methylpropyl]propanamide
CID 146890251
(E)-3-[3-[[3,3-dimethylbutyl(ethyl)amino]methyl]-2-pentylimidazo[1,2-a]pyridin-7-yl]-N-hydroxyprop-2-enamide
CID 25053940
N-[2,2-dimethyl-3-(octanoylamino)propyl]octanamide
CID 5147569
6-amino-N-[3-(dimethylamino)-2,2-dimethylpropyl]hexanamide
CID 24697839
7-amino-N-[3-(dimethylamino)-2,2-dimethylpropyl]heptanamide
CID 24701938
N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-(1,2,4-triazol-1-yl)butanamide
CID 87021120
N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-(3-methylphenoxy)butanamide
CID 134008156
(E)-3-[2-tert-butyl-3-[[ethyl(pentyl)amino]methyl]imidazo[1,2-a]pyridin-7-yl]-N-hydroxyprop-2-enamide
CID 24951204

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)-2,2-dimethylpropyl]-3-[[2-hexyl-7-[(E)-4-hydroxy-3-oxobut-1-enyl]imidazo[1,2-a]pyridin-3-yl]amino]propanamide?
The IUPAC name of N-[3-(dimethylamino)-2,2-dimethylpropyl]-3-[[2-hexyl-7-[(E)-4-hydroxy-3-oxobut-1-enyl]imidazo[1,2-a]pyridin-3-yl]amino]propanamide (CID 149410441) is N-[3-(dimethylamino)-2,2-dimethylpropyl]-3-[[2-hexyl-7-[(E)-4-hydroxy-3-oxobut-1-enyl]imidazo[1,2-a]pyridin-3-yl]amino]propanamide.
What is the SMILES notation for N-[3-(dimethylamino)-2,2-dimethylpropyl]-3-[[2-hexyl-7-[(E)-4-hydroxy-3-oxobut-1-enyl]imidazo[1,2-a]pyridin-3-yl]amino]propanamide?
The canonical SMILES for N-[3-(dimethylamino)-2,2-dimethylpropyl]-3-[[2-hexyl-7-[(E)-4-hydroxy-3-oxobut-1-enyl]imidazo[1,2-a]pyridin-3-yl]amino]propanamide is CCCCCCc1nc2cc(/C=C/C(=O)CO)ccn2c1NCCC(=O)NCC(C)(C)CN(C)C.
What is the InChIKey of N-[3-(dimethylamino)-2,2-dimethylpropyl]-3-[[2-hexyl-7-[(E)-4-hydroxy-3-oxobut-1-enyl]imidazo[1,2-a]pyridin-3-yl]amino]propanamide?
The InChIKey is YRDKZBXCWZCPHL-VAWYXSNFSA-N. The full InChI is InChI=1S/C27H43N5O3/c1-6-7-8-9-10-23-26(28-15-13-25(35)29-19-27(2,3)20-31(4)5)32-16-14-21(17-24(32)30-23)11-12-22(34)18-33/h11-12,14,16-17,28,33H,6-10,13,15,18-20H2,1-5H3,(H,29,35)/b12-11+.
What are the key properties of N-[3-(dimethylamino)-2,2-dimethylpropyl]-3-[[2-hexyl-7-[(E)-4-hydroxy-3-oxobut-1-enyl]imidazo[1,2-a]pyridin-3-yl]amino]propanamide?
N-[3-(dimethylamino)-2,2-dimethylpropyl]-3-[[2-hexyl-7-[(E)-4-hydroxy-3-oxobut-1-enyl]imidazo[1,2-a]pyridin-3-yl]amino]propanamide has a molecular weight of 485.67 g/mol, XLogP of 3.54, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)-2,2-dimethylpropyl]-3-[[2-hexyl-7-[(E)-4-hydroxy-3-oxobut-1-enyl]imidazo[1,2-a]pyridin-3-yl]amino]propanamide is sourced from PubChem (CID 149410441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).