N-[6-(aminomethylideneamino)-2-oxohexan-3-yl]-2-formamidoacetamide

C10H18N4O3 — CID 171544598

IUPACN-[6-(aminomethylideneamino)-2-oxohexan-3-yl]-2-formamidoacetamide
SMILESCC(=O)C(CCC/N=C/N)NC(=O)CNC=O
InChIInChI=1S/C10H18N4O3/c1-8(16)9(3-2-4-12-6-11)14-10(17)5-13-7-15/h6-7,9H,2-5H2,1H3,(H2,11,12)(H,13,15)(H,14,17)
InChIKeyHWLUSWAHRBYDDU-UHFFFAOYSA-N
MW242.28 g/mol
LogP-1.43
Rot. Bonds9

About N-[6-(aminomethylideneamino)-2-oxohexan-3-yl]-2-formamidoacetamide

N-[6-(aminomethylideneamino)-2-oxohexan-3-yl]-2-formamidoacetamide (PubChem CID 171544598) has the molecular formula C10H18N4O3 and a molecular weight of 242.28 g/mol. Its IUPAC name is N-[6-(aminomethylideneamino)-2-oxohexan-3-yl]-2-formamidoacetamide.

Molecular Properties

Compound NameN-[6-(aminomethylideneamino)-2-oxohexan-3-yl]-2-formamidoacetamide
PubChem CID171544598
Molecular FormulaC10H18N4O3
Molecular Weight242.28 g/mol
Exact Mass242.14
IUPAC NameN-[6-(aminomethylideneamino)-2-oxohexan-3-yl]-2-formamidoacetamide
SMILESCC(=O)C(CCC/N=C/N)NC(=O)CNC=O
InChIInChI=1S/C10H18N4O3/c1-8(16)9(3-2-4-12-6-11)14-10(17)5-13-7-15/h6-7,9H,2-5H2,1H3,(H2,11,12)(H,13,15)(H,14,17)
InChIKeyHWLUSWAHRBYDDU-UHFFFAOYSA-N
XLogP-1.43
TPSA113.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 5-1.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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

methyl 5-amino-2-[(2-formamidoacetyl)amino]-5-oxopentanoate
CID 177316004
N-[6-(diaminomethylideneamino)-2-oxohexan-3-yl]-2-(dimethylamino)acetamide
CID 123295166
2-[(2-formamidoacetyl)amino]-3-hydroxypropanoic acid
CID 144619176
N-(2,6-dioxohexan-3-yl)propanamide
CID 177190618
N-(7-amino-2-oxoheptan-3-yl)propanamide;propanal
CID 91096311
6-amino-2-[[2-[[2-[[2-[[6-amino-2-[(2-amino-4-oxobutanoyl)amino]hexanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-N-[2-[(7-amino-2-oxoheptan-3-yl)amino]-2-oxoethyl]hexanamide
CID 172572014
2-iodo-N-[(5S)-5-[(2-iodoacetyl)amino]-6-oxoheptyl]acetamide
CID 118136970
tert-butyl 2-[(2-formamidoacetyl)amino]-6-imino-5-oxohexanoate
CID 166105899
2-[(2-formamidoacetyl)amino]-N-(3-methyl-2-oxobutyl)pentanamide
CID 144951091
CID 153350102
CID 153350102
2-[(4R)-4-(methylamino)-5-oxohexyl]guanidine
CID 59966003
(6S)-6-(methylamino)-2,7-dioxooctanal
CID 135189786

Frequently Asked Questions

What is the IUPAC name of N-[6-(aminomethylideneamino)-2-oxohexan-3-yl]-2-formamidoacetamide?
The IUPAC name of N-[6-(aminomethylideneamino)-2-oxohexan-3-yl]-2-formamidoacetamide (CID 171544598) is N-[6-(aminomethylideneamino)-2-oxohexan-3-yl]-2-formamidoacetamide.
What is the SMILES notation for N-[6-(aminomethylideneamino)-2-oxohexan-3-yl]-2-formamidoacetamide?
The canonical SMILES for N-[6-(aminomethylideneamino)-2-oxohexan-3-yl]-2-formamidoacetamide is CC(=O)C(CCC/N=C/N)NC(=O)CNC=O.
What is the InChIKey of N-[6-(aminomethylideneamino)-2-oxohexan-3-yl]-2-formamidoacetamide?
The InChIKey is HWLUSWAHRBYDDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4O3/c1-8(16)9(3-2-4-12-6-11)14-10(17)5-13-7-15/h6-7,9H,2-5H2,1H3,(H2,11,12)(H,13,15)(H,14,17).
What are the key properties of N-[6-(aminomethylideneamino)-2-oxohexan-3-yl]-2-formamidoacetamide?
N-[6-(aminomethylideneamino)-2-oxohexan-3-yl]-2-formamidoacetamide has a molecular weight of 242.28 g/mol, XLogP of -1.43, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(aminomethylideneamino)-2-oxohexan-3-yl]-2-formamidoacetamide is sourced from PubChem (CID 171544598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).