N,N'-bis(2-aminoethyl)-2-[5-(2-methyl-4-nitroimidazol-1-yl)pentyl]propanediamide

C16H29N7O4 — CID 10075118

IUPACN,N'-bis(2-aminoethyl)-2-[5-(2-methyl-4-nitroimidazol-1-yl)pentyl]propanediamide
SMILESCc1nc([N+](=O)[O-])cn1CCCCCC(C(=O)NCCN)C(=O)NCCN
InChIInChI=1S/C16H29N7O4/c1-12-21-14(23(26)27)11-22(12)10-4-2-3-5-13(15(24)19-8-6-17)16(25)20-9-7-18/h11,13H,2-10,17-18H2,1H3,(H,19,24)(H,20,25)
InChIKeyZWBURQQEQIFAIX-UHFFFAOYSA-N
MW383.45 g/mol
LogP-0.57
Rot. Bonds13

About N,N'-bis(2-aminoethyl)-2-[5-(2-methyl-4-nitroimidazol-1-yl)pentyl]propanediamide

N,N'-bis(2-aminoethyl)-2-[5-(2-methyl-4-nitroimidazol-1-yl)pentyl]propanediamide (PubChem CID 10075118) has the molecular formula C16H29N7O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is N,N'-bis(2-aminoethyl)-2-[5-(2-methyl-4-nitroimidazol-1-yl)pentyl]propanediamide.

Molecular Properties

Compound NameN,N'-bis(2-aminoethyl)-2-[5-(2-methyl-4-nitroimidazol-1-yl)pentyl]propanediamide
PubChem CID10075118
Molecular FormulaC16H29N7O4
Molecular Weight383.45 g/mol
Exact Mass383.23
IUPAC NameN,N'-bis(2-aminoethyl)-2-[5-(2-methyl-4-nitroimidazol-1-yl)pentyl]propanediamide
SMILESCc1nc([N+](=O)[O-])cn1CCCCCC(C(=O)NCCN)C(=O)NCCN
InChIInChI=1S/C16H29N7O4/c1-12-21-14(23(26)27)11-22(12)10-4-2-3-5-13(15(24)19-8-6-17)16(25)20-9-7-18/h11,13H,2-10,17-18H2,1H3,(H,19,24)(H,20,25)
InChIKeyZWBURQQEQIFAIX-UHFFFAOYSA-N
XLogP-0.57
TPSA171.20 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 5-0.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N'-bis(2-aminoethyl)-2-[5-(2-methyl-4-nitroimidazol-1-yl)pentyl]propanediamide?
The IUPAC name of N,N'-bis(2-aminoethyl)-2-[5-(2-methyl-4-nitroimidazol-1-yl)pentyl]propanediamide (CID 10075118) is N,N'-bis(2-aminoethyl)-2-[5-(2-methyl-4-nitroimidazol-1-yl)pentyl]propanediamide.
What is the SMILES notation for N,N'-bis(2-aminoethyl)-2-[5-(2-methyl-4-nitroimidazol-1-yl)pentyl]propanediamide?
The canonical SMILES for N,N'-bis(2-aminoethyl)-2-[5-(2-methyl-4-nitroimidazol-1-yl)pentyl]propanediamide is Cc1nc([N+](=O)[O-])cn1CCCCCC(C(=O)NCCN)C(=O)NCCN.
What is the InChIKey of N,N'-bis(2-aminoethyl)-2-[5-(2-methyl-4-nitroimidazol-1-yl)pentyl]propanediamide?
The InChIKey is ZWBURQQEQIFAIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N7O4/c1-12-21-14(23(26)27)11-22(12)10-4-2-3-5-13(15(24)19-8-6-17)16(25)20-9-7-18/h11,13H,2-10,17-18H2,1H3,(H,19,24)(H,20,25).
What are the key properties of N,N'-bis(2-aminoethyl)-2-[5-(2-methyl-4-nitroimidazol-1-yl)pentyl]propanediamide?
N,N'-bis(2-aminoethyl)-2-[5-(2-methyl-4-nitroimidazol-1-yl)pentyl]propanediamide has a molecular weight of 383.45 g/mol, XLogP of -0.57, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(2-aminoethyl)-2-[5-(2-methyl-4-nitroimidazol-1-yl)pentyl]propanediamide is sourced from PubChem (CID 10075118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).