6-(diaminomethylideneamino)-N-[1-(2-phenylacetyl)pyrrolidin-3-yl]hexanamide

C19H29N5O2 — CID 10428555

IUPAC6-(diaminomethylideneamino)-N-[1-(2-phenylacetyl)pyrrolidin-3-yl]hexanamide
SMILESNC(N)=NCCCCCC(=O)NC1CCN(C(=O)Cc2ccccc2)C1
InChIInChI=1S/C19H29N5O2/c20-19(21)22-11-6-2-5-9-17(25)23-16-10-12-24(14-16)18(26)13-15-7-3-1-4-8-15/h1,3-4,7-8,16H,2,5-6,9-14H2,(H,23,25)(H4,20,21,22)
InChIKeyZRHMJVBXGUAZIC-UHFFFAOYSA-N
MW359.47 g/mol
LogP0.78
Rot. Bonds9

About 6-(diaminomethylideneamino)-N-[1-(2-phenylacetyl)pyrrolidin-3-yl]hexanamide

6-(diaminomethylideneamino)-N-[1-(2-phenylacetyl)pyrrolidin-3-yl]hexanamide (PubChem CID 10428555) has the molecular formula C19H29N5O2 and a molecular weight of 359.47 g/mol. Its IUPAC name is 6-(diaminomethylideneamino)-N-[1-(2-phenylacetyl)pyrrolidin-3-yl]hexanamide.

Molecular Properties

Compound Name6-(diaminomethylideneamino)-N-[1-(2-phenylacetyl)pyrrolidin-3-yl]hexanamide
PubChem CID10428555
Molecular FormulaC19H29N5O2
Molecular Weight359.47 g/mol
Exact Mass359.23
IUPAC Name6-(diaminomethylideneamino)-N-[1-(2-phenylacetyl)pyrrolidin-3-yl]hexanamide
SMILESNC(N)=NCCCCCC(=O)NC1CCN(C(=O)Cc2ccccc2)C1
InChIInChI=1S/C19H29N5O2/c20-19(21)22-11-6-2-5-9-17(25)23-16-10-12-24(14-16)18(26)13-15-7-3-1-4-8-15/h1,3-4,7-8,16H,2,5-6,9-14H2,(H,23,25)(H4,20,21,22)
InChIKeyZRHMJVBXGUAZIC-UHFFFAOYSA-N
XLogP0.78
TPSA113.81 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 6-(diaminomethylideneamino)-N-[1-(2-phenylacetyl)pyrrolidin-3-yl]hexanamide?
The IUPAC name of 6-(diaminomethylideneamino)-N-[1-(2-phenylacetyl)pyrrolidin-3-yl]hexanamide (CID 10428555) is 6-(diaminomethylideneamino)-N-[1-(2-phenylacetyl)pyrrolidin-3-yl]hexanamide.
What is the SMILES notation for 6-(diaminomethylideneamino)-N-[1-(2-phenylacetyl)pyrrolidin-3-yl]hexanamide?
The canonical SMILES for 6-(diaminomethylideneamino)-N-[1-(2-phenylacetyl)pyrrolidin-3-yl]hexanamide is NC(N)=NCCCCCC(=O)NC1CCN(C(=O)Cc2ccccc2)C1.
What is the InChIKey of 6-(diaminomethylideneamino)-N-[1-(2-phenylacetyl)pyrrolidin-3-yl]hexanamide?
The InChIKey is ZRHMJVBXGUAZIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O2/c20-19(21)22-11-6-2-5-9-17(25)23-16-10-12-24(14-16)18(26)13-15-7-3-1-4-8-15/h1,3-4,7-8,16H,2,5-6,9-14H2,(H,23,25)(H4,20,21,22).
What are the key properties of 6-(diaminomethylideneamino)-N-[1-(2-phenylacetyl)pyrrolidin-3-yl]hexanamide?
6-(diaminomethylideneamino)-N-[1-(2-phenylacetyl)pyrrolidin-3-yl]hexanamide has a molecular weight of 359.47 g/mol, XLogP of 0.78, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(diaminomethylideneamino)-N-[1-(2-phenylacetyl)pyrrolidin-3-yl]hexanamide is sourced from PubChem (CID 10428555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).