N-[6-(diaminomethylideneamino)-2-oxohexan-3-yl]-2-(dimethylamino)acetamide

C11H23N5O2 — CID 123295166

IUPACN-[6-(diaminomethylideneamino)-2-oxohexan-3-yl]-2-(dimethylamino)acetamide
SMILESCC(=O)C(CCCN=C(N)N)NC(=O)CN(C)C
InChIInChI=1S/C11H23N5O2/c1-8(17)9(5-4-6-14-11(12)13)15-10(18)7-16(2)3/h9H,4-7H2,1-3H3,(H,15,18)(H4,12,13,14)
InChIKeyVDTFYOCQAHBGKY-UHFFFAOYSA-N
MW257.34 g/mol
LogP-1.32
Rot. Bonds8

About N-[6-(diaminomethylideneamino)-2-oxohexan-3-yl]-2-(dimethylamino)acetamide

N-[6-(diaminomethylideneamino)-2-oxohexan-3-yl]-2-(dimethylamino)acetamide (PubChem CID 123295166) has the molecular formula C11H23N5O2 and a molecular weight of 257.34 g/mol. Its IUPAC name is N-[6-(diaminomethylideneamino)-2-oxohexan-3-yl]-2-(dimethylamino)acetamide.

Molecular Properties

Compound NameN-[6-(diaminomethylideneamino)-2-oxohexan-3-yl]-2-(dimethylamino)acetamide
PubChem CID123295166
Molecular FormulaC11H23N5O2
Molecular Weight257.34 g/mol
Exact Mass257.19
IUPAC NameN-[6-(diaminomethylideneamino)-2-oxohexan-3-yl]-2-(dimethylamino)acetamide
SMILESCC(=O)C(CCCN=C(N)N)NC(=O)CN(C)C
InChIInChI=1S/C11H23N5O2/c1-8(17)9(5-4-6-14-11(12)13)15-10(18)7-16(2)3/h9H,4-7H2,1-3H3,(H,15,18)(H4,12,13,14)
InChIKeyVDTFYOCQAHBGKY-UHFFFAOYSA-N
XLogP-1.32
TPSA113.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 5-1.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

2-[(4R)-4-(methylamino)-5-oxohexyl]guanidine
CID 59966003
ethane;2-[4-(methylamino)-5-oxohexyl]guanidine
CID 145328889
5-(diaminomethylideneamino)-2-(methylamino)pentanamide
CID 58899050
(2S)-5-(diaminomethylideneamino)-2-[5-(diaminomethylideneamino)pentanoylamino]pentanamide
CID 58616882
2-[16-(methylamino)-17-oxooctadecyl]guanidine
CID 149014155
N-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]undecanamide
CID 155426715
methyl 4-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoate
CID 19347851
(2R)-2-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 98616664
(2S)-5-(diaminomethylideneamino)-N-ethyl-2-(propanoylamino)pentanamide
CID 170521872
(2R)-5-(diaminomethylideneamino)-2-(methylamino)pentanoic acid
CID 161367274
(2S)-5-(diaminomethylideneamino)-2-[[2-[propyl-[2-(sulfanylamino)acetyl]amino]acetyl]amino]pentanoic acid
CID 88987231
2-[(4S)-4-[fluoro(methyl)amino]-5-oxohexyl]guanidine
CID 175991669

Frequently Asked Questions

What is the IUPAC name of N-[6-(diaminomethylideneamino)-2-oxohexan-3-yl]-2-(dimethylamino)acetamide?
The IUPAC name of N-[6-(diaminomethylideneamino)-2-oxohexan-3-yl]-2-(dimethylamino)acetamide (CID 123295166) is N-[6-(diaminomethylideneamino)-2-oxohexan-3-yl]-2-(dimethylamino)acetamide.
What is the SMILES notation for N-[6-(diaminomethylideneamino)-2-oxohexan-3-yl]-2-(dimethylamino)acetamide?
The canonical SMILES for N-[6-(diaminomethylideneamino)-2-oxohexan-3-yl]-2-(dimethylamino)acetamide is CC(=O)C(CCCN=C(N)N)NC(=O)CN(C)C.
What is the InChIKey of N-[6-(diaminomethylideneamino)-2-oxohexan-3-yl]-2-(dimethylamino)acetamide?
The InChIKey is VDTFYOCQAHBGKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N5O2/c1-8(17)9(5-4-6-14-11(12)13)15-10(18)7-16(2)3/h9H,4-7H2,1-3H3,(H,15,18)(H4,12,13,14).
What are the key properties of N-[6-(diaminomethylideneamino)-2-oxohexan-3-yl]-2-(dimethylamino)acetamide?
N-[6-(diaminomethylideneamino)-2-oxohexan-3-yl]-2-(dimethylamino)acetamide has a molecular weight of 257.34 g/mol, XLogP of -1.32, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(diaminomethylideneamino)-2-oxohexan-3-yl]-2-(dimethylamino)acetamide is sourced from PubChem (CID 123295166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).