N-[(1R)-2-[5-chloro-2-[2-[[(Z)-prop-1-enyl]amino]but-3-enyl]phenyl]-1-(3-methylimidazol-4-yl)prop-2-enyl]-2-methoxyacetamide

C23H29ClN4O2 — CID 143201091

IUPACN-[(1R)-2-[5-chloro-2-[2-[[(Z)-prop-1-enyl]amino]but-3-enyl]phenyl]-1-(3-methylimidazol-4-yl)prop-2-enyl]-2-methoxyacetamide
SMILESC=CC(Cc1ccc(Cl)cc1C(=C)[C@@H](NC(=O)COC)c1cncn1C)N/C=C\C
InChIInChI=1S/C23H29ClN4O2/c1-6-10-26-19(7-2)11-17-8-9-18(24)12-20(17)16(3)23(27-22(29)14-30-5)21-13-25-15-28(21)4/h6-10,12-13,15,19,23,26H,2-3,11,14H2,1,4-5H3,(H,27,29)/b10-6-/t19?,23-/m1/s1
InChIKeyGYBUWCVNNYSIRH-CAAPERFYSA-N
MW428.96 g/mol
LogP3.81
Rot. Bonds11

About N-[(1R)-2-[5-chloro-2-[2-[[(Z)-prop-1-enyl]amino]but-3-enyl]phenyl]-1-(3-methylimidazol-4-yl)prop-2-enyl]-2-methoxyacetamide

N-[(1R)-2-[5-chloro-2-[2-[[(Z)-prop-1-enyl]amino]but-3-enyl]phenyl]-1-(3-methylimidazol-4-yl)prop-2-enyl]-2-methoxyacetamide (PubChem CID 143201091) has the molecular formula C23H29ClN4O2 and a molecular weight of 428.96 g/mol. Its IUPAC name is N-[(1R)-2-[5-chloro-2-[2-[[(Z)-prop-1-enyl]amino]but-3-enyl]phenyl]-1-(3-methylimidazol-4-yl)prop-2-enyl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[(1R)-2-[5-chloro-2-[2-[[(Z)-prop-1-enyl]amino]but-3-enyl]phenyl]-1-(3-methylimidazol-4-yl)prop-2-enyl]-2-methoxyacetamide
PubChem CID143201091
Molecular FormulaC23H29ClN4O2
Molecular Weight428.96 g/mol
Exact Mass428.20
IUPAC NameN-[(1R)-2-[5-chloro-2-[2-[[(Z)-prop-1-enyl]amino]but-3-enyl]phenyl]-1-(3-methylimidazol-4-yl)prop-2-enyl]-2-methoxyacetamide
SMILESC=CC(Cc1ccc(Cl)cc1C(=C)[C@@H](NC(=O)COC)c1cncn1C)N/C=C\C
InChIInChI=1S/C23H29ClN4O2/c1-6-10-26-19(7-2)11-17-8-9-18(24)12-20(17)16(3)23(27-22(29)14-30-5)21-13-25-15-28(21)4/h6-10,12-13,15,19,23,26H,2-3,11,14H2,1,4-5H3,(H,27,29)/b10-6-/t19?,23-/m1/s1
InChIKeyGYBUWCVNNYSIRH-CAAPERFYSA-N
XLogP3.81
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.96
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R)-2-[5-chloro-2-[(Z)-pent-3-enyl]phenyl]-1-(3-methylimidazol-4-yl)prop-2-enyl]-2-methoxyacetamide
CID 143201059
[(3R)-oxolan-3-yl] 4-[(1R)-1-[4-chloro-2-[(3R)-3-[(2-methoxyacetyl)amino]-3-(3-methylimidazol-4-yl)prop-1-en-2-yl]phenyl]but-3-enyl]piperazine-1-carboxylate
CID 143001815
N-[(R)-(2-chloro-6-ethenylimino-5,7-dihydrobenzo[7]annulen-9-yl)-(3-methylimidazol-4-yl)methyl]-2-methoxyacetamide
CID 143001860
(1R)-2-[5-chloro-2-(pyridin-2-ylmethyl)phenyl]-1-(3-methylimidazol-4-yl)prop-2-en-1-amine
CID 143200957
methyl (2R)-2-[[2-(2-fluorophenyl)acetyl]amino]-2-(3-methylimidazol-4-yl)acetate
CID 99791300
2-(2,4-dichlorophenyl)-1-(3-methylimidazol-4-yl)ethanol
CID 66116714
N-[[4-(3-chlorophenyl)-3-(4-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]-(3-methylimidazol-4-yl)methyl]-2-methoxyacetamide
CID 91435879
3-(4-chloro-2-prop-1-en-2-ylphenyl)-2-methyl-N-[(Z)-prop-1-enyl]propan-1-amine
CID 143001724
butane;(1Z,3Z)-6-[4-chloro-2-[3-(methylamino)-3-(3-methylimidazol-4-yl)prop-1-en-2-yl]phenyl]-6-(1-methylpiperidin-4-yl)hexa-1,3-dien-1-amine
CID 143252249
(1-propan-2-ylcyclopropyl) 4-[(2S)-13-chloro-10-[(R)-[(2-methoxyacetyl)amino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate
CID 11169512
propan-2-yl N-(2-aminoethyl)-N-[3-[(2S)-13-chloro-10-[(R)-[(2-methoxyacetyl)amino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]propyl]carbamate
CID 143701540
N-[(2R)-1-(4-chlorophenyl)propan-2-yl]-2-methoxyacetamide
CID 51948159

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-[5-chloro-2-[2-[[(Z)-prop-1-enyl]amino]but-3-enyl]phenyl]-1-(3-methylimidazol-4-yl)prop-2-enyl]-2-methoxyacetamide?
The IUPAC name of N-[(1R)-2-[5-chloro-2-[2-[[(Z)-prop-1-enyl]amino]but-3-enyl]phenyl]-1-(3-methylimidazol-4-yl)prop-2-enyl]-2-methoxyacetamide (CID 143201091) is N-[(1R)-2-[5-chloro-2-[2-[[(Z)-prop-1-enyl]amino]but-3-enyl]phenyl]-1-(3-methylimidazol-4-yl)prop-2-enyl]-2-methoxyacetamide.
What is the SMILES notation for N-[(1R)-2-[5-chloro-2-[2-[[(Z)-prop-1-enyl]amino]but-3-enyl]phenyl]-1-(3-methylimidazol-4-yl)prop-2-enyl]-2-methoxyacetamide?
The canonical SMILES for N-[(1R)-2-[5-chloro-2-[2-[[(Z)-prop-1-enyl]amino]but-3-enyl]phenyl]-1-(3-methylimidazol-4-yl)prop-2-enyl]-2-methoxyacetamide is C=CC(Cc1ccc(Cl)cc1C(=C)[C@@H](NC(=O)COC)c1cncn1C)N/C=C\C.
What is the InChIKey of N-[(1R)-2-[5-chloro-2-[2-[[(Z)-prop-1-enyl]amino]but-3-enyl]phenyl]-1-(3-methylimidazol-4-yl)prop-2-enyl]-2-methoxyacetamide?
The InChIKey is GYBUWCVNNYSIRH-CAAPERFYSA-N. The full InChI is InChI=1S/C23H29ClN4O2/c1-6-10-26-19(7-2)11-17-8-9-18(24)12-20(17)16(3)23(27-22(29)14-30-5)21-13-25-15-28(21)4/h6-10,12-13,15,19,23,26H,2-3,11,14H2,1,4-5H3,(H,27,29)/b10-6-/t19?,23-/m1/s1.
What are the key properties of N-[(1R)-2-[5-chloro-2-[2-[[(Z)-prop-1-enyl]amino]but-3-enyl]phenyl]-1-(3-methylimidazol-4-yl)prop-2-enyl]-2-methoxyacetamide?
N-[(1R)-2-[5-chloro-2-[2-[[(Z)-prop-1-enyl]amino]but-3-enyl]phenyl]-1-(3-methylimidazol-4-yl)prop-2-enyl]-2-methoxyacetamide has a molecular weight of 428.96 g/mol, XLogP of 3.81, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2-[5-chloro-2-[2-[[(Z)-prop-1-enyl]amino]but-3-enyl]phenyl]-1-(3-methylimidazol-4-yl)prop-2-enyl]-2-methoxyacetamide is sourced from PubChem (CID 143201091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).