N-[(E)-1-aminopent-2-enylidene]cyclopropanecarboxamide;N-(5-chloro-4-propan-2-ylquinolin-2-yl)cyclopropanecarboxamide;N-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)cyclopropanecarboxamide

C37H46ClN9O3 — CID 177347410

IUPACN-[(E)-1-aminopent-2-enylidene]cyclopropanecarboxamide;N-(5-chloro-4-propan-2-ylquinolin-2-yl)cyclopropanecarboxamide;N-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)cyclopropanecarboxamide
SMILESCC(C)c1cc(NC(=O)C2CC2)nc2cccc(Cl)c12.CC(C)c1cc(NC(=O)C2CC2)nc2ncnn12.CC/C=C/C(N)=N/C(=O)C1CC1
InChIInChI=1S/C16H17ClN2O.C12H15N5O.C9H14N2O/c1-9(2)11-8-14(19-16(20)10-6-7-10)18-13-5-3-4-12(17)15(11)13;1-7(2)9-5-10(15-11(18)8-3-4-8)16-12-13-6-14-17(9)12;1-2-3-4-8(10)11-9(12)7-5-6-7/h3-5,8-10H,6-7H2,1-2H3,(H,18,19,20);5-8H,3-4H2,1-2H3,(H,13,14,15,16,18);3-4,7H,2,5-6H2,1H3,(H2,10,11,12)/b;;4-3+
InChIKeyAOBYSGARJMSHER-VJJINTEWSA-N
MW700.29 g/mol
LogP7.20
Rot. Bonds9

About N-[(E)-1-aminopent-2-enylidene]cyclopropanecarboxamide;N-(5-chloro-4-propan-2-ylquinolin-2-yl)cyclopropanecarboxamide;N-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)cyclopropanecarboxamide

N-[(E)-1-aminopent-2-enylidene]cyclopropanecarboxamide;N-(5-chloro-4-propan-2-ylquinolin-2-yl)cyclopropanecarboxamide;N-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)cyclopropanecarboxamide (PubChem CID 177347410) has the molecular formula C37H46ClN9O3 and a molecular weight of 700.29 g/mol. Its IUPAC name is N-[(E)-1-aminopent-2-enylidene]cyclopropanecarboxamide;N-(5-chloro-4-propan-2-ylquinolin-2-yl)cyclopropanecarboxamide;N-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[(E)-1-aminopent-2-enylidene]cyclopropanecarboxamide;N-(5-chloro-4-propan-2-ylquinolin-2-yl)cyclopropanecarboxamide;N-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)cyclopropanecarboxamide
PubChem CID177347410
Molecular FormulaC37H46ClN9O3
Molecular Weight700.29 g/mol
Exact Mass699.34
IUPAC NameN-[(E)-1-aminopent-2-enylidene]cyclopropanecarboxamide;N-(5-chloro-4-propan-2-ylquinolin-2-yl)cyclopropanecarboxamide;N-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)cyclopropanecarboxamide
SMILESCC(C)c1cc(NC(=O)C2CC2)nc2cccc(Cl)c12.CC(C)c1cc(NC(=O)C2CC2)nc2ncnn12.CC/C=C/C(N)=N/C(=O)C1CC1
InChIInChI=1S/C16H17ClN2O.C12H15N5O.C9H14N2O/c1-9(2)11-8-14(19-16(20)10-6-7-10)18-13-5-3-4-12(17)15(11)13;1-7(2)9-5-10(15-11(18)8-3-4-8)16-12-13-6-14-17(9)12;1-2-3-4-8(10)11-9(12)7-5-6-7/h3-5,8-10H,6-7H2,1-2H3,(H,18,19,20);5-8H,3-4H2,1-2H3,(H,13,14,15,16,18);3-4,7H,2,5-6H2,1H3,(H2,10,11,12)/b;;4-3+
InChIKeyAOBYSGARJMSHER-VJJINTEWSA-N
XLogP7.20
TPSA169.62 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.29
LogP ≤ 57.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-aminopent-2-enylidene]cyclopropanecarboxamide;N-(5-chloro-4-propan-2-ylquinolin-2-yl)cyclopropanecarboxamide;N-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)cyclopropanecarboxamide?
The IUPAC name of N-[(E)-1-aminopent-2-enylidene]cyclopropanecarboxamide;N-(5-chloro-4-propan-2-ylquinolin-2-yl)cyclopropanecarboxamide;N-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)cyclopropanecarboxamide (CID 177347410) is N-[(E)-1-aminopent-2-enylidene]cyclopropanecarboxamide;N-(5-chloro-4-propan-2-ylquinolin-2-yl)cyclopropanecarboxamide;N-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)cyclopropanecarboxamide.
What is the SMILES notation for N-[(E)-1-aminopent-2-enylidene]cyclopropanecarboxamide;N-(5-chloro-4-propan-2-ylquinolin-2-yl)cyclopropanecarboxamide;N-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)cyclopropanecarboxamide?
The canonical SMILES for N-[(E)-1-aminopent-2-enylidene]cyclopropanecarboxamide;N-(5-chloro-4-propan-2-ylquinolin-2-yl)cyclopropanecarboxamide;N-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)cyclopropanecarboxamide is CC(C)c1cc(NC(=O)C2CC2)nc2cccc(Cl)c12.CC(C)c1cc(NC(=O)C2CC2)nc2ncnn12.CC/C=C/C(N)=N/C(=O)C1CC1.
What is the InChIKey of N-[(E)-1-aminopent-2-enylidene]cyclopropanecarboxamide;N-(5-chloro-4-propan-2-ylquinolin-2-yl)cyclopropanecarboxamide;N-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)cyclopropanecarboxamide?
The InChIKey is AOBYSGARJMSHER-VJJINTEWSA-N. The full InChI is InChI=1S/C16H17ClN2O.C12H15N5O.C9H14N2O/c1-9(2)11-8-14(19-16(20)10-6-7-10)18-13-5-3-4-12(17)15(11)13;1-7(2)9-5-10(15-11(18)8-3-4-8)16-12-13-6-14-17(9)12;1-2-3-4-8(10)11-9(12)7-5-6-7/h3-5,8-10H,6-7H2,1-2H3,(H,18,19,20);5-8H,3-4H2,1-2H3,(H,13,14,15,16,18);3-4,7H,2,5-6H2,1H3,(H2,10,11,12)/b;;4-3+.
What are the key properties of N-[(E)-1-aminopent-2-enylidene]cyclopropanecarboxamide;N-(5-chloro-4-propan-2-ylquinolin-2-yl)cyclopropanecarboxamide;N-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)cyclopropanecarboxamide?
N-[(E)-1-aminopent-2-enylidene]cyclopropanecarboxamide;N-(5-chloro-4-propan-2-ylquinolin-2-yl)cyclopropanecarboxamide;N-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)cyclopropanecarboxamide has a molecular weight of 700.29 g/mol, XLogP of 7.20, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-aminopent-2-enylidene]cyclopropanecarboxamide;N-(5-chloro-4-propan-2-ylquinolin-2-yl)cyclopropanecarboxamide;N-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)cyclopropanecarboxamide is sourced from PubChem (CID 177347410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).