3-(diaminomethylideneamino)-4-[2-(diethylamino)-1-(methoxymethylideneamino)-2-oxoethyl]cyclopentane-1-carboxylic acid

C15H27N5O4 — CID 22084249

IUPAC3-(diaminomethylideneamino)-4-[2-(diethylamino)-1-(methoxymethylideneamino)-2-oxoethyl]cyclopentane-1-carboxylic acid
SMILESCCN(CC)C(=O)C(/N=C/OC)C1CC(C(=O)O)CC1N=C(N)N
InChIInChI=1S/C15H27N5O4/c1-4-20(5-2)13(21)12(18-8-24-3)10-6-9(14(22)23)7-11(10)19-15(16)17/h8-12H,4-7H2,1-3H3,(H,22,23)(H4,16,17,19)/b18-8+
InChIKeyNMRWRWNULBSODG-QGMBQPNBSA-N
MW341.41 g/mol
LogP-0.35
Rot. Bonds8

About 3-(diaminomethylideneamino)-4-[2-(diethylamino)-1-(methoxymethylideneamino)-2-oxoethyl]cyclopentane-1-carboxylic acid

3-(diaminomethylideneamino)-4-[2-(diethylamino)-1-(methoxymethylideneamino)-2-oxoethyl]cyclopentane-1-carboxylic acid (PubChem CID 22084249) has the molecular formula C15H27N5O4 and a molecular weight of 341.41 g/mol. Its IUPAC name is 3-(diaminomethylideneamino)-4-[2-(diethylamino)-1-(methoxymethylideneamino)-2-oxoethyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name3-(diaminomethylideneamino)-4-[2-(diethylamino)-1-(methoxymethylideneamino)-2-oxoethyl]cyclopentane-1-carboxylic acid
PubChem CID22084249
Molecular FormulaC15H27N5O4
Molecular Weight341.41 g/mol
Exact Mass341.21
IUPAC Name3-(diaminomethylideneamino)-4-[2-(diethylamino)-1-(methoxymethylideneamino)-2-oxoethyl]cyclopentane-1-carboxylic acid
SMILESCCN(CC)C(=O)C(/N=C/OC)C1CC(C(=O)O)CC1N=C(N)N
InChIInChI=1S/C15H27N5O4/c1-4-20(5-2)13(21)12(18-8-24-3)10-6-9(14(22)23)7-11(10)19-15(16)17/h8-12H,4-7H2,1-3H3,(H,22,23)(H4,16,17,19)/b18-8+
InChIKeyNMRWRWNULBSODG-QGMBQPNBSA-N
XLogP-0.35
TPSA143.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 5-0.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 3-(diaminomethylideneamino)-4-[2-(diethylamino)-1-(methoxymethylideneamino)-2-oxoethyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 3-(diaminomethylideneamino)-4-[2-(diethylamino)-1-(methoxymethylideneamino)-2-oxoethyl]cyclopentane-1-carboxylic acid (CID 22084249) is 3-(diaminomethylideneamino)-4-[2-(diethylamino)-1-(methoxymethylideneamino)-2-oxoethyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 3-(diaminomethylideneamino)-4-[2-(diethylamino)-1-(methoxymethylideneamino)-2-oxoethyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 3-(diaminomethylideneamino)-4-[2-(diethylamino)-1-(methoxymethylideneamino)-2-oxoethyl]cyclopentane-1-carboxylic acid is CCN(CC)C(=O)C(/N=C/OC)C1CC(C(=O)O)CC1N=C(N)N.
What is the InChIKey of 3-(diaminomethylideneamino)-4-[2-(diethylamino)-1-(methoxymethylideneamino)-2-oxoethyl]cyclopentane-1-carboxylic acid?
The InChIKey is NMRWRWNULBSODG-QGMBQPNBSA-N. The full InChI is InChI=1S/C15H27N5O4/c1-4-20(5-2)13(21)12(18-8-24-3)10-6-9(14(22)23)7-11(10)19-15(16)17/h8-12H,4-7H2,1-3H3,(H,22,23)(H4,16,17,19)/b18-8+.
What are the key properties of 3-(diaminomethylideneamino)-4-[2-(diethylamino)-1-(methoxymethylideneamino)-2-oxoethyl]cyclopentane-1-carboxylic acid?
3-(diaminomethylideneamino)-4-[2-(diethylamino)-1-(methoxymethylideneamino)-2-oxoethyl]cyclopentane-1-carboxylic acid has a molecular weight of 341.41 g/mol, XLogP of -0.35, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diaminomethylideneamino)-4-[2-(diethylamino)-1-(methoxymethylideneamino)-2-oxoethyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 22084249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).