3-(1-benzofuran-4-yl)-N-(diaminomethylidene)-2,2-dimethylcyclopropane-1-carboxamide;3-(2-chloro-4-pyridinyl)-N-(diaminomethylidene)-2,2-dimethylcyclopropane-1-carboxamide;(E)-2-[(Z)-prop-1-enoxy]but-2-ene

C34H44ClN7O4 — CID 146030169

IUPAC3-(1-benzofuran-4-yl)-N-(diaminomethylidene)-2,2-dimethylcyclopropane-1-carboxamide;3-(2-chloro-4-pyridinyl)-N-(diaminomethylidene)-2,2-dimethylcyclopropane-1-carboxamide;(E)-2-[(Z)-prop-1-enoxy]but-2-ene
SMILESC/C=C\O/C(C)=C/C.CC1(C)C(C(=O)N=C(N)N)C1c1cccc2occc12.CC1(C)C(C(=O)N=C(N)N)C1c1ccnc(Cl)c1
InChIInChI=1S/C15H17N3O2.C12H15ClN4O.C7H12O/c1-15(2)11(12(15)13(19)18-14(16)17)9-4-3-5-10-8(9)6-7-20-10;1-12(2)8(6-3-4-16-7(13)5-6)9(12)10(18)17-11(14)15;1-4-6-8-7(3)5-2/h3-7,11-12H,1-2H3,(H4,16,17,18,19);3-5,8-9H,1-2H3,(H4,14,15,17,18);4-6H,1-3H3/b;;6-4-,7-5+
InChIKeyBXQGHZWSWYDUMX-SFQAMNHSSA-N
MW650.22 g/mol
LogP5.71
Rot. Bonds6

About 3-(1-benzofuran-4-yl)-N-(diaminomethylidene)-2,2-dimethylcyclopropane-1-carboxamide;3-(2-chloro-4-pyridinyl)-N-(diaminomethylidene)-2,2-dimethylcyclopropane-1-carboxamide;(E)-2-[(Z)-prop-1-enoxy]but-2-ene

3-(1-benzofuran-4-yl)-N-(diaminomethylidene)-2,2-dimethylcyclopropane-1-carboxamide;3-(2-chloro-4-pyridinyl)-N-(diaminomethylidene)-2,2-dimethylcyclopropane-1-carboxamide;(E)-2-[(Z)-prop-1-enoxy]but-2-ene (PubChem CID 146030169) has the molecular formula C34H44ClN7O4 and a molecular weight of 650.22 g/mol. Its IUPAC name is 3-(1-benzofuran-4-yl)-N-(diaminomethylidene)-2,2-dimethylcyclopropane-1-carboxamide;3-(2-chloro-4-pyridinyl)-N-(diaminomethylidene)-2,2-dimethylcyclopropane-1-carboxamide;(E)-2-[(Z)-prop-1-enoxy]but-2-ene.

Molecular Properties

Compound Name3-(1-benzofuran-4-yl)-N-(diaminomethylidene)-2,2-dimethylcyclopropane-1-carboxamide;3-(2-chloro-4-pyridinyl)-N-(diaminomethylidene)-2,2-dimethylcyclopropane-1-carboxamide;(E)-2-[(Z)-prop-1-enoxy]but-2-ene
PubChem CID146030169
Molecular FormulaC34H44ClN7O4
Molecular Weight650.22 g/mol
Exact Mass649.31
IUPAC Name3-(1-benzofuran-4-yl)-N-(diaminomethylidene)-2,2-dimethylcyclopropane-1-carboxamide;3-(2-chloro-4-pyridinyl)-N-(diaminomethylidene)-2,2-dimethylcyclopropane-1-carboxamide;(E)-2-[(Z)-prop-1-enoxy]but-2-ene
SMILESC/C=C\O/C(C)=C/C.CC1(C)C(C(=O)N=C(N)N)C1c1cccc2occc12.CC1(C)C(C(=O)N=C(N)N)C1c1ccnc(Cl)c1
InChIInChI=1S/C15H17N3O2.C12H15ClN4O.C7H12O/c1-15(2)11(12(15)13(19)18-14(16)17)9-4-3-5-10-8(9)6-7-20-10;1-12(2)8(6-3-4-16-7(13)5-6)9(12)10(18)17-11(14)15;1-4-6-8-7(3)5-2/h3-7,11-12H,1-2H3,(H4,16,17,18,19);3-5,8-9H,1-2H3,(H4,14,15,17,18);4-6H,1-3H3/b;;6-4-,7-5+
InChIKeyBXQGHZWSWYDUMX-SFQAMNHSSA-N
XLogP5.71
TPSA198.20 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.22
LogP ≤ 55.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 3-(1-benzofuran-4-yl)-N-(diaminomethylidene)-2,2-dimethylcyclopropane-1-carboxamide;3-(2-chloro-4-pyridinyl)-N-(diaminomethylidene)-2,2-dimethylcyclopropane-1-carboxamide;(E)-2-[(Z)-prop-1-enoxy]but-2-ene?
The IUPAC name of 3-(1-benzofuran-4-yl)-N-(diaminomethylidene)-2,2-dimethylcyclopropane-1-carboxamide;3-(2-chloro-4-pyridinyl)-N-(diaminomethylidene)-2,2-dimethylcyclopropane-1-carboxamide;(E)-2-[(Z)-prop-1-enoxy]but-2-ene (CID 146030169) is 3-(1-benzofuran-4-yl)-N-(diaminomethylidene)-2,2-dimethylcyclopropane-1-carboxamide;3-(2-chloro-4-pyridinyl)-N-(diaminomethylidene)-2,2-dimethylcyclopropane-1-carboxamide;(E)-2-[(Z)-prop-1-enoxy]but-2-ene.
What is the SMILES notation for 3-(1-benzofuran-4-yl)-N-(diaminomethylidene)-2,2-dimethylcyclopropane-1-carboxamide;3-(2-chloro-4-pyridinyl)-N-(diaminomethylidene)-2,2-dimethylcyclopropane-1-carboxamide;(E)-2-[(Z)-prop-1-enoxy]but-2-ene?
The canonical SMILES for 3-(1-benzofuran-4-yl)-N-(diaminomethylidene)-2,2-dimethylcyclopropane-1-carboxamide;3-(2-chloro-4-pyridinyl)-N-(diaminomethylidene)-2,2-dimethylcyclopropane-1-carboxamide;(E)-2-[(Z)-prop-1-enoxy]but-2-ene is C/C=C\O/C(C)=C/C.CC1(C)C(C(=O)N=C(N)N)C1c1cccc2occc12.CC1(C)C(C(=O)N=C(N)N)C1c1ccnc(Cl)c1.
What is the InChIKey of 3-(1-benzofuran-4-yl)-N-(diaminomethylidene)-2,2-dimethylcyclopropane-1-carboxamide;3-(2-chloro-4-pyridinyl)-N-(diaminomethylidene)-2,2-dimethylcyclopropane-1-carboxamide;(E)-2-[(Z)-prop-1-enoxy]but-2-ene?
The InChIKey is BXQGHZWSWYDUMX-SFQAMNHSSA-N. The full InChI is InChI=1S/C15H17N3O2.C12H15ClN4O.C7H12O/c1-15(2)11(12(15)13(19)18-14(16)17)9-4-3-5-10-8(9)6-7-20-10;1-12(2)8(6-3-4-16-7(13)5-6)9(12)10(18)17-11(14)15;1-4-6-8-7(3)5-2/h3-7,11-12H,1-2H3,(H4,16,17,18,19);3-5,8-9H,1-2H3,(H4,14,15,17,18);4-6H,1-3H3/b;;6-4-,7-5+.
What are the key properties of 3-(1-benzofuran-4-yl)-N-(diaminomethylidene)-2,2-dimethylcyclopropane-1-carboxamide;3-(2-chloro-4-pyridinyl)-N-(diaminomethylidene)-2,2-dimethylcyclopropane-1-carboxamide;(E)-2-[(Z)-prop-1-enoxy]but-2-ene?
3-(1-benzofuran-4-yl)-N-(diaminomethylidene)-2,2-dimethylcyclopropane-1-carboxamide;3-(2-chloro-4-pyridinyl)-N-(diaminomethylidene)-2,2-dimethylcyclopropane-1-carboxamide;(E)-2-[(Z)-prop-1-enoxy]but-2-ene has a molecular weight of 650.22 g/mol, XLogP of 5.71, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzofuran-4-yl)-N-(diaminomethylidene)-2,2-dimethylcyclopropane-1-carboxamide;3-(2-chloro-4-pyridinyl)-N-(diaminomethylidene)-2,2-dimethylcyclopropane-1-carboxamide;(E)-2-[(Z)-prop-1-enoxy]but-2-ene is sourced from PubChem (CID 146030169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).