1-N'-[5-(2-aminoethylcarbamoyl)-2-pyridinyl]-1-N'-cyclopropylcyclopropane-1,1-dicarboxamide

C16H21N5O3 — CID 67507894

IUPAC1-N'-[5-(2-aminoethylcarbamoyl)-2-pyridinyl]-1-N'-cyclopropylcyclopropane-1,1-dicarboxamide
SMILESNCCNC(=O)c1ccc(N(C(=O)C2(C(N)=O)CC2)C2CC2)nc1
InChIInChI=1S/C16H21N5O3/c17-7-8-19-13(22)10-1-4-12(20-9-10)21(11-2-3-11)15(24)16(5-6-16)14(18)23/h1,4,9,11H,2-3,5-8,17H2,(H2,18,23)(H,19,22)
InChIKeyQBXZAKJUVNAMMC-UHFFFAOYSA-N
MW331.38 g/mol
LogP-0.47
Rot. Bonds7

About 1-N'-[5-(2-aminoethylcarbamoyl)-2-pyridinyl]-1-N'-cyclopropylcyclopropane-1,1-dicarboxamide

1-N'-[5-(2-aminoethylcarbamoyl)-2-pyridinyl]-1-N'-cyclopropylcyclopropane-1,1-dicarboxamide (PubChem CID 67507894) has the molecular formula C16H21N5O3 and a molecular weight of 331.38 g/mol. Its IUPAC name is 1-N'-[5-(2-aminoethylcarbamoyl)-2-pyridinyl]-1-N'-cyclopropylcyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N'-[5-(2-aminoethylcarbamoyl)-2-pyridinyl]-1-N'-cyclopropylcyclopropane-1,1-dicarboxamide
PubChem CID67507894
Molecular FormulaC16H21N5O3
Molecular Weight331.38 g/mol
Exact Mass331.16
IUPAC Name1-N'-[5-(2-aminoethylcarbamoyl)-2-pyridinyl]-1-N'-cyclopropylcyclopropane-1,1-dicarboxamide
SMILESNCCNC(=O)c1ccc(N(C(=O)C2(C(N)=O)CC2)C2CC2)nc1
InChIInChI=1S/C16H21N5O3/c17-7-8-19-13(22)10-1-4-12(20-9-10)21(11-2-3-11)15(24)16(5-6-16)14(18)23/h1,4,9,11H,2-3,5-8,17H2,(H2,18,23)(H,19,22)
InChIKeyQBXZAKJUVNAMMC-UHFFFAOYSA-N
XLogP-0.47
TPSA131.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 5-0.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N'-[5-(2-aminoethylcarbamoyl)-2-pyridinyl]-1-N'-cyclopropylcyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N'-[5-(2-aminoethylcarbamoyl)-2-pyridinyl]-1-N'-cyclopropylcyclopropane-1,1-dicarboxamide (CID 67507894) is 1-N'-[5-(2-aminoethylcarbamoyl)-2-pyridinyl]-1-N'-cyclopropylcyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N'-[5-(2-aminoethylcarbamoyl)-2-pyridinyl]-1-N'-cyclopropylcyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N'-[5-(2-aminoethylcarbamoyl)-2-pyridinyl]-1-N'-cyclopropylcyclopropane-1,1-dicarboxamide is NCCNC(=O)c1ccc(N(C(=O)C2(C(N)=O)CC2)C2CC2)nc1.
What is the InChIKey of 1-N'-[5-(2-aminoethylcarbamoyl)-2-pyridinyl]-1-N'-cyclopropylcyclopropane-1,1-dicarboxamide?
The InChIKey is QBXZAKJUVNAMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O3/c17-7-8-19-13(22)10-1-4-12(20-9-10)21(11-2-3-11)15(24)16(5-6-16)14(18)23/h1,4,9,11H,2-3,5-8,17H2,(H2,18,23)(H,19,22).
What are the key properties of 1-N'-[5-(2-aminoethylcarbamoyl)-2-pyridinyl]-1-N'-cyclopropylcyclopropane-1,1-dicarboxamide?
1-N'-[5-(2-aminoethylcarbamoyl)-2-pyridinyl]-1-N'-cyclopropylcyclopropane-1,1-dicarboxamide has a molecular weight of 331.38 g/mol, XLogP of -0.47, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-[5-(2-aminoethylcarbamoyl)-2-pyridinyl]-1-N'-cyclopropylcyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 67507894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).