N-[acetyl-[6-(diaminomethylideneamino)hexyl]amino]-N-[4-[[(3R)-3-aminobutyl]amino]butoxy]formamide

C18H39N7O3 — CID 174332535

IUPACN-[acetyl-[6-(diaminomethylideneamino)hexyl]amino]-N-[4-[[(3R)-3-aminobutyl]amino]butoxy]formamide
SMILESCC(=O)N(CCCCCCN=C(N)N)N(C=O)OCCCCNCC[C@@H](C)N
InChIInChI=1S/C18H39N7O3/c1-16(19)9-12-22-10-6-8-14-28-25(15-26)24(17(2)27)13-7-4-3-5-11-23-18(20)21/h15-16,22H,3-14,19H2,1-2H3,(H4,20,21,23)/t16-/m1/s1
InChIKeyVPQXYCQOXFGMOO-MRXNPFEDSA-N
MW401.56 g/mol
LogP0.08
Rot. Bonds18

About N-[acetyl-[6-(diaminomethylideneamino)hexyl]amino]-N-[4-[[(3R)-3-aminobutyl]amino]butoxy]formamide

N-[acetyl-[6-(diaminomethylideneamino)hexyl]amino]-N-[4-[[(3R)-3-aminobutyl]amino]butoxy]formamide (PubChem CID 174332535) has the molecular formula C18H39N7O3 and a molecular weight of 401.56 g/mol. Its IUPAC name is N-[acetyl-[6-(diaminomethylideneamino)hexyl]amino]-N-[4-[[(3R)-3-aminobutyl]amino]butoxy]formamide.

Molecular Properties

Compound NameN-[acetyl-[6-(diaminomethylideneamino)hexyl]amino]-N-[4-[[(3R)-3-aminobutyl]amino]butoxy]formamide
PubChem CID174332535
Molecular FormulaC18H39N7O3
Molecular Weight401.56 g/mol
Exact Mass401.31
IUPAC NameN-[acetyl-[6-(diaminomethylideneamino)hexyl]amino]-N-[4-[[(3R)-3-aminobutyl]amino]butoxy]formamide
SMILESCC(=O)N(CCCCCCN=C(N)N)N(C=O)OCCCCNCC[C@@H](C)N
InChIInChI=1S/C18H39N7O3/c1-16(19)9-12-22-10-6-8-14-28-25(15-26)24(17(2)27)13-7-4-3-5-11-23-18(20)21/h15-16,22H,3-14,19H2,1-2H3,(H4,20,21,23)/t16-/m1/s1
InChIKeyVPQXYCQOXFGMOO-MRXNPFEDSA-N
XLogP0.08
TPSA152.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.56
LogP ≤ 50.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-(3-aminobutylamino)butyl]-N'-[8-(diaminomethylideneamino)octyl]-2-hydroxypropanediamide
CID 19043112
N'-[4-(3-aminobutylamino)butyl]-N'-[6-(diaminomethylideneamino)hexyl]oxamide;2,2,2-trifluoroacetic acid
CID 174425986
N-[4-(3-aminobutylamino)butyl]-N'-[8-(diaminomethylideneamino)octyl]-2-hydroxypropanediamide;tris(2,2,2-trifluoroacetic acid)
CID 19043111
[3-[3-(diaminomethylideneamino)propylamino]-1-(didecylamino)propyl] acetate
CID 57092723
2-[8-[8-(diaminomethylideneamino)octylamino]octyl]-1-(2-methylprop-1-enyl)guanidine
CID 46845149
2-[5-(3-methylbut-2-enylamino)pentyl]guanidine
CID 142908035
2-[7-(ethylamino)heptyl]guanidine
CID 10104259
N-[3-[3-(diaminomethylideneamino)propylamino]propyl]-N',N'-bis[3-(5-methylhexanoylamino)propyl]butanediamide
CID 11467613
acetic acid;2-amino-N-[10-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]decyl]-5-(diaminomethylideneamino)pentanamide
CID 54604077
(2S)-2-amino-N-[4-(3-aminopropylamino)butyl]-5-(diaminomethylideneamino)pentanamide
CID 10881162
N-[1-[4-(3-aminopropylamino)butylamino]-1-oxo-4-phenylbutan-2-yl]-7-(diaminomethylideneamino)heptanamide
CID 54581604
(Z)-N'-[4-(3-aminopropylamino)butyl]-N-[6-(diaminomethylideneamino)hexyl]but-2-enediamide
CID 10667690

Frequently Asked Questions

What is the IUPAC name of N-[acetyl-[6-(diaminomethylideneamino)hexyl]amino]-N-[4-[[(3R)-3-aminobutyl]amino]butoxy]formamide?
The IUPAC name of N-[acetyl-[6-(diaminomethylideneamino)hexyl]amino]-N-[4-[[(3R)-3-aminobutyl]amino]butoxy]formamide (CID 174332535) is N-[acetyl-[6-(diaminomethylideneamino)hexyl]amino]-N-[4-[[(3R)-3-aminobutyl]amino]butoxy]formamide.
What is the SMILES notation for N-[acetyl-[6-(diaminomethylideneamino)hexyl]amino]-N-[4-[[(3R)-3-aminobutyl]amino]butoxy]formamide?
The canonical SMILES for N-[acetyl-[6-(diaminomethylideneamino)hexyl]amino]-N-[4-[[(3R)-3-aminobutyl]amino]butoxy]formamide is CC(=O)N(CCCCCCN=C(N)N)N(C=O)OCCCCNCC[C@@H](C)N.
What is the InChIKey of N-[acetyl-[6-(diaminomethylideneamino)hexyl]amino]-N-[4-[[(3R)-3-aminobutyl]amino]butoxy]formamide?
The InChIKey is VPQXYCQOXFGMOO-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H39N7O3/c1-16(19)9-12-22-10-6-8-14-28-25(15-26)24(17(2)27)13-7-4-3-5-11-23-18(20)21/h15-16,22H,3-14,19H2,1-2H3,(H4,20,21,23)/t16-/m1/s1.
What are the key properties of N-[acetyl-[6-(diaminomethylideneamino)hexyl]amino]-N-[4-[[(3R)-3-aminobutyl]amino]butoxy]formamide?
N-[acetyl-[6-(diaminomethylideneamino)hexyl]amino]-N-[4-[[(3R)-3-aminobutyl]amino]butoxy]formamide has a molecular weight of 401.56 g/mol, XLogP of 0.08, 18 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[acetyl-[6-(diaminomethylideneamino)hexyl]amino]-N-[4-[[(3R)-3-aminobutyl]amino]butoxy]formamide is sourced from PubChem (CID 174332535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).