N-[C-(4,5-dihydroimidazol-1-yl)-N-[2-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]carbonimidoyl]pyridine-3-carboxamide

C23H28N6O3 — CID 137197772

IUPACN-[C-(4,5-dihydroimidazol-1-yl)-N-[2-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]carbonimidoyl]pyridine-3-carboxamide
SMILESCOc1c(/N=C(\NC(=O)c2cccnc2)N2C=NCC2)cccc1OCCN1CCCC1
InChIInChI=1S/C23H28N6O3/c1-31-21-19(7-4-8-20(21)32-15-14-28-11-2-3-12-28)26-23(29-13-10-25-17-29)27-22(30)18-6-5-9-24-16-18/h4-9,16-17H,2-3,10-15H2,1H3,(H,26,27,30)
InChIKeyDRFSVTPHZZBNMJ-UHFFFAOYSA-N
MW436.52 g/mol
LogP2.33
Rot. Bonds7

About N-[C-(4,5-dihydroimidazol-1-yl)-N-[2-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]carbonimidoyl]pyridine-3-carboxamide

N-[C-(4,5-dihydroimidazol-1-yl)-N-[2-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]carbonimidoyl]pyridine-3-carboxamide (PubChem CID 137197772) has the molecular formula C23H28N6O3 and a molecular weight of 436.52 g/mol. Its IUPAC name is N-[C-(4,5-dihydroimidazol-1-yl)-N-[2-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]carbonimidoyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[C-(4,5-dihydroimidazol-1-yl)-N-[2-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]carbonimidoyl]pyridine-3-carboxamide
PubChem CID137197772
Molecular FormulaC23H28N6O3
Molecular Weight436.52 g/mol
Exact Mass436.22
IUPAC NameN-[C-(4,5-dihydroimidazol-1-yl)-N-[2-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]carbonimidoyl]pyridine-3-carboxamide
SMILESCOc1c(/N=C(\NC(=O)c2cccnc2)N2C=NCC2)cccc1OCCN1CCCC1
InChIInChI=1S/C23H28N6O3/c1-31-21-19(7-4-8-20(21)32-15-14-28-11-2-3-12-28)26-23(29-13-10-25-17-29)27-22(30)18-6-5-9-24-16-18/h4-9,16-17H,2-3,10-15H2,1H3,(H,26,27,30)
InChIKeyDRFSVTPHZZBNMJ-UHFFFAOYSA-N
XLogP2.33
TPSA91.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[7-methoxy-8-(2-piperidin-1-ylethoxy)-2,3-dihydroimidazo[1,2-c]quinazolin-5-yl]-1-pyridin-3-ylethanone
CID 91167406
3-[2-(2-piperidin-1-ylethoxy)phenyl]-1-pyridin-3-ylprop-2-en-1-one
CID 4147644
N-[5-[[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]carbamoyl]-1H-pyrazol-4-yl]pyridine-3-carboxamide
CID 154998711
6-methoxy-1-(3-methoxybenzoyl)-7-(2-pyrrolidin-1-ylethoxy)isoquinoline-4-carbaldehyde
CID 21034888
N-[[3-ethoxy-4-(2-morpholin-4-ylethoxy)phenyl]methylideneamino]pyridine-3-carboxamide
CID 3254715
2-(2-methoxyethyl)-5-(2-piperidin-1-ylethoxy)isoquinolin-1-one
CID 43985596
N-[[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]methylideneamino]pyridine-4-carboxamide
CID 1000041
N-[(Z)-[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]methylideneamino]pyridine-4-carboxamide
CID 5430549
N-[(Z)-1-(2,3,4-trimethoxyphenyl)ethylideneamino]pyridine-3-carboxamide
CID 5403853
1-[2-(2-methoxyphenoxy)ethyl]piperidine
CID 867242
N-[3-[(3,4,5-trimethoxybenzoyl)amino]propyl]pyridine-3-carboxamide
CID 108926572
[4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]-pyridin-3-ylmethanone
CID 828762

Frequently Asked Questions

What is the IUPAC name of N-[C-(4,5-dihydroimidazol-1-yl)-N-[2-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]carbonimidoyl]pyridine-3-carboxamide?
The IUPAC name of N-[C-(4,5-dihydroimidazol-1-yl)-N-[2-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]carbonimidoyl]pyridine-3-carboxamide (CID 137197772) is N-[C-(4,5-dihydroimidazol-1-yl)-N-[2-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]carbonimidoyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[C-(4,5-dihydroimidazol-1-yl)-N-[2-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]carbonimidoyl]pyridine-3-carboxamide?
The canonical SMILES for N-[C-(4,5-dihydroimidazol-1-yl)-N-[2-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]carbonimidoyl]pyridine-3-carboxamide is COc1c(/N=C(\NC(=O)c2cccnc2)N2C=NCC2)cccc1OCCN1CCCC1.
What is the InChIKey of N-[C-(4,5-dihydroimidazol-1-yl)-N-[2-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]carbonimidoyl]pyridine-3-carboxamide?
The InChIKey is DRFSVTPHZZBNMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O3/c1-31-21-19(7-4-8-20(21)32-15-14-28-11-2-3-12-28)26-23(29-13-10-25-17-29)27-22(30)18-6-5-9-24-16-18/h4-9,16-17H,2-3,10-15H2,1H3,(H,26,27,30).
What are the key properties of N-[C-(4,5-dihydroimidazol-1-yl)-N-[2-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]carbonimidoyl]pyridine-3-carboxamide?
N-[C-(4,5-dihydroimidazol-1-yl)-N-[2-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]carbonimidoyl]pyridine-3-carboxamide has a molecular weight of 436.52 g/mol, XLogP of 2.33, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[C-(4,5-dihydroimidazol-1-yl)-N-[2-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]carbonimidoyl]pyridine-3-carboxamide is sourced from PubChem (CID 137197772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).