N-[3-(diaminomethylideneamino)propyl]-2-methylbutanamide

C9H20N4O — CID 59360329

IUPACN-[3-(diaminomethylideneamino)propyl]-2-methylbutanamide
SMILESCCC(C)C(=O)NCCCN=C(N)N
InChIInChI=1S/C9H20N4O/c1-3-7(2)8(14)12-5-4-6-13-9(10)11/h7H,3-6H2,1-2H3,(H,12,14)(H4,10,11,13)
InChIKeyQSLQMKUDLJGJAE-UHFFFAOYSA-N
MW200.29 g/mol
LogP-0.19
Rot. Bonds6

About N-[3-(diaminomethylideneamino)propyl]-2-methylbutanamide

N-[3-(diaminomethylideneamino)propyl]-2-methylbutanamide (PubChem CID 59360329) has the molecular formula C9H20N4O and a molecular weight of 200.29 g/mol. Its IUPAC name is N-[3-(diaminomethylideneamino)propyl]-2-methylbutanamide.

Molecular Properties

Compound NameN-[3-(diaminomethylideneamino)propyl]-2-methylbutanamide
PubChem CID59360329
Molecular FormulaC9H20N4O
Molecular Weight200.29 g/mol
Exact Mass200.16
IUPAC NameN-[3-(diaminomethylideneamino)propyl]-2-methylbutanamide
SMILESCCC(C)C(=O)NCCCN=C(N)N
InChIInChI=1S/C9H20N4O/c1-3-7(2)8(14)12-5-4-6-13-9(10)11/h7H,3-6H2,1-2H3,(H,12,14)(H4,10,11,13)
InChIKeyQSLQMKUDLJGJAE-UHFFFAOYSA-N
XLogP-0.19
TPSA93.50 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.29
LogP ≤ 5-0.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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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Related Compounds

(2S)-N-(2-amino-2-oxoethyl)-5-(diaminomethylideneamino)-2-methylpentanamide
CID 147410146
(2S)-2-amino-N-butyl-5-(diaminomethylideneamino)pentanamide
CID 22801050
2-amino-6-(diaminomethylideneamino)-N-(3-methylpentyl)hexanamide
CID 155310394
(2R)-N-[4-(diaminomethylideneamino)butyl]-4-methyl-2-propan-2-ylpentanamide
CID 146587303
N-(3-aminopropyl)-5-(diaminomethylideneamino)-2-iodopentanamide
CID 146429799
N-[3-[3-(diaminomethylideneamino)propylamino]propyl]-N',N'-bis[3-(2-methylpentanoylamino)propyl]butanediamide
CID 11342260
tert-butyl N-[3-(diaminomethylideneamino)propyl]carbamate
CID 15311263
5-(diaminomethylideneamino)-N-dodecyl-2-(hexadecylcarbamoylamino)pentanamide;hydrochloride
CID 135364199
(2S)-5-(diaminomethylideneamino)-N-dodecyl-2-(dodecylcarbamoylamino)pentanamide;hydrochloride
CID 135364136
(2R)-N-[3-(diaminomethylideneamino)propyl]-2-[4-(2-methylpropyl)phenyl]propanamide
CID 121452328
acetic acid;2-amino-N-[10-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]decyl]-5-(diaminomethylideneamino)pentanamide
CID 54604077
(2S)-2-amino-6-[[(2S)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]hexanamide
CID 141439784

Frequently Asked Questions

What is the IUPAC name of N-[3-(diaminomethylideneamino)propyl]-2-methylbutanamide?
The IUPAC name of N-[3-(diaminomethylideneamino)propyl]-2-methylbutanamide (CID 59360329) is N-[3-(diaminomethylideneamino)propyl]-2-methylbutanamide.
What is the SMILES notation for N-[3-(diaminomethylideneamino)propyl]-2-methylbutanamide?
The canonical SMILES for N-[3-(diaminomethylideneamino)propyl]-2-methylbutanamide is CCC(C)C(=O)NCCCN=C(N)N.
What is the InChIKey of N-[3-(diaminomethylideneamino)propyl]-2-methylbutanamide?
The InChIKey is QSLQMKUDLJGJAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N4O/c1-3-7(2)8(14)12-5-4-6-13-9(10)11/h7H,3-6H2,1-2H3,(H,12,14)(H4,10,11,13).
What are the key properties of N-[3-(diaminomethylideneamino)propyl]-2-methylbutanamide?
N-[3-(diaminomethylideneamino)propyl]-2-methylbutanamide has a molecular weight of 200.29 g/mol, XLogP of -0.19, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(diaminomethylideneamino)propyl]-2-methylbutanamide is sourced from PubChem (CID 59360329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).