(2S)-2-(4-chloroanilino)-N-[(Z)-(5-methylfuran-2-yl)methylideneamino]propanamide

C15H16ClN3O2 — CID 5403140

IUPAC(2S)-2-(4-chloroanilino)-N-[(Z)-(5-methylfuran-2-yl)methylideneamino]propanamide
SMILESCc1ccc(/C=N\NC(=O)[C@H](C)Nc2ccc(Cl)cc2)o1
InChIInChI=1S/C15H16ClN3O2/c1-10-3-8-14(21-10)9-17-19-15(20)11(2)18-13-6-4-12(16)5-7-13/h3-9,11,18H,1-2H3,(H,19,20)/b17-9-/t11-/m0/s1
InChIKeyZWQXXXCLEORJTM-PKSBALPTSA-N
MW305.77 g/mol
LogP3.19
Rot. Bonds5

About (2S)-2-(4-chloroanilino)-N-[(Z)-(5-methylfuran-2-yl)methylideneamino]propanamide

(2S)-2-(4-chloroanilino)-N-[(Z)-(5-methylfuran-2-yl)methylideneamino]propanamide (PubChem CID 5403140) has the molecular formula C15H16ClN3O2 and a molecular weight of 305.77 g/mol. Its IUPAC name is (2S)-2-(4-chloroanilino)-N-[(Z)-(5-methylfuran-2-yl)methylideneamino]propanamide.

Molecular Properties

Compound Name(2S)-2-(4-chloroanilino)-N-[(Z)-(5-methylfuran-2-yl)methylideneamino]propanamide
PubChem CID5403140
Molecular FormulaC15H16ClN3O2
Molecular Weight305.77 g/mol
Exact Mass305.09
IUPAC Name(2S)-2-(4-chloroanilino)-N-[(Z)-(5-methylfuran-2-yl)methylideneamino]propanamide
SMILESCc1ccc(/C=N\NC(=O)[C@H](C)Nc2ccc(Cl)cc2)o1
InChIInChI=1S/C15H16ClN3O2/c1-10-3-8-14(21-10)9-17-19-15(20)11(2)18-13-6-4-12(16)5-7-13/h3-9,11,18H,1-2H3,(H,19,20)/b17-9-/t11-/m0/s1
InChIKeyZWQXXXCLEORJTM-PKSBALPTSA-N
XLogP3.19
TPSA66.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.77
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-chloroanilino)-N-[(5-methylfuran-2-yl)methylideneamino]propanamide
CID 2863483
(2R)-N-[(Z)-(5-methylfuran-2-yl)methylideneamino]-2-(naphthalen-2-ylamino)propanamide
CID 5397742
(2S)-N-[(Z)-(5-methylfuran-2-yl)methylideneamino]-2-(naphthalen-2-ylamino)propanamide
CID 5397743
4-chloro-N-[(E)-(5-methylfuran-2-yl)methylideneamino]benzamide
CID 6870894
2-(2-methylanilino)-N-[(Z)-(5-methylfuran-2-yl)methylideneamino]propanamide
CID 6178020
2-(4-chloroanilino)-N-(pyridin-4-ylmethylideneamino)propanamide
CID 5081987
2-(4-bromoanilino)-N-[(4-chlorophenyl)methylideneamino]propanamide
CID 71960153
2-(4-chlorophenyl)-N-[(Z)-(5-methylfuran-2-yl)methylideneamino]acetamide
CID 5413519
2-(4-chloroanilino)-N-[(E)-(2-hydroxyphenyl)methylideneamino]propanamide
CID 135821532
(2R)-2-(4-chloroanilino)-N-[(Z)-(2-fluorophenyl)methylideneamino]propanamide
CID 40516210
1,3-bis[(E)-(5-methylfuran-2-yl)methylideneamino]urea
CID 177430726
4-chloro-2-hydroxy-N-[(Z)-(5-methylfuran-2-yl)methylideneamino]benzamide
CID 5412255

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chloroanilino)-N-[(Z)-(5-methylfuran-2-yl)methylideneamino]propanamide?
The IUPAC name of (2S)-2-(4-chloroanilino)-N-[(Z)-(5-methylfuran-2-yl)methylideneamino]propanamide (CID 5403140) is (2S)-2-(4-chloroanilino)-N-[(Z)-(5-methylfuran-2-yl)methylideneamino]propanamide.
What is the SMILES notation for (2S)-2-(4-chloroanilino)-N-[(Z)-(5-methylfuran-2-yl)methylideneamino]propanamide?
The canonical SMILES for (2S)-2-(4-chloroanilino)-N-[(Z)-(5-methylfuran-2-yl)methylideneamino]propanamide is Cc1ccc(/C=N\NC(=O)[C@H](C)Nc2ccc(Cl)cc2)o1.
What is the InChIKey of (2S)-2-(4-chloroanilino)-N-[(Z)-(5-methylfuran-2-yl)methylideneamino]propanamide?
The InChIKey is ZWQXXXCLEORJTM-PKSBALPTSA-N. The full InChI is InChI=1S/C15H16ClN3O2/c1-10-3-8-14(21-10)9-17-19-15(20)11(2)18-13-6-4-12(16)5-7-13/h3-9,11,18H,1-2H3,(H,19,20)/b17-9-/t11-/m0/s1.
What are the key properties of (2S)-2-(4-chloroanilino)-N-[(Z)-(5-methylfuran-2-yl)methylideneamino]propanamide?
(2S)-2-(4-chloroanilino)-N-[(Z)-(5-methylfuran-2-yl)methylideneamino]propanamide has a molecular weight of 305.77 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chloroanilino)-N-[(Z)-(5-methylfuran-2-yl)methylideneamino]propanamide is sourced from PubChem (CID 5403140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).