N-[1,13-bis(diaminomethylideneamino)-5-oxotridecan-4-yl]acetamide

C17H35N7O2 — CID 10248541

IUPACN-[1,13-bis(diaminomethylideneamino)-5-oxotridecan-4-yl]acetamide
SMILESCC(=O)NC(CCCN=C(N)N)C(=O)CCCCCCCCN=C(N)N
InChIInChI=1S/C17H35N7O2/c1-13(25)24-14(9-8-12-23-17(20)21)15(26)10-6-4-2-3-5-7-11-22-16(18)19/h14H,2-12H2,1H3,(H,24,25)(H4,18,19,22)(H4,20,21,23)
InChIKeyOFODYLDIASSKRR-UHFFFAOYSA-N
MW369.51 g/mol
LogP0.12
Rot. Bonds15

About N-[1,13-bis(diaminomethylideneamino)-5-oxotridecan-4-yl]acetamide

N-[1,13-bis(diaminomethylideneamino)-5-oxotridecan-4-yl]acetamide (PubChem CID 10248541) has the molecular formula C17H35N7O2 and a molecular weight of 369.51 g/mol. Its IUPAC name is N-[1,13-bis(diaminomethylideneamino)-5-oxotridecan-4-yl]acetamide.

Molecular Properties

Compound NameN-[1,13-bis(diaminomethylideneamino)-5-oxotridecan-4-yl]acetamide
PubChem CID10248541
Molecular FormulaC17H35N7O2
Molecular Weight369.51 g/mol
Exact Mass369.29
IUPAC NameN-[1,13-bis(diaminomethylideneamino)-5-oxotridecan-4-yl]acetamide
SMILESCC(=O)NC(CCCN=C(N)N)C(=O)CCCCCCCCN=C(N)N
InChIInChI=1S/C17H35N7O2/c1-13(25)24-14(9-8-12-23-17(20)21)15(26)10-6-4-2-3-5-7-11-22-16(18)19/h14H,2-12H2,1H3,(H,24,25)(H4,18,19,22)(H4,20,21,23)
InChIKeyOFODYLDIASSKRR-UHFFFAOYSA-N
XLogP0.12
TPSA174.97 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 50.12
H-Bond Donors ≤ 55
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

(2S)-2-amino-5-(diaminomethylideneamino)-N-dodecylpentanamide
CID 10497449
(2S)-6-amino-N-[(3S)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-(diaminomethylideneamino)-2-oxohexan-3-yl]-2-[[(2S)-2-[[(2S)-2-(decylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]hexanamide
CID 44352635
(2S)-6-amino-N-[(3R)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-(diaminomethylideneamino)-2-oxohexan-3-yl]-2-[[(2S)-2-[[(2S)-2-(decylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]hexanamide
CID 44352651
(2S)-6-amino-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(9-oxodecylamino)pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]hexanamide
CID 71453792
(3S,6S,23S)-6-[3-(diaminomethylideneamino)propyl]-3-[6-(dodecylamino)-6-oxohexyl]-2,5,8,11,14,17-hexaoxo-1,4,7,10,15,18-hexazacyclotricosane-23-carboxamide
CID 155513088
palmitoyl-Arg-Arg-Arg-NH2
CID 11297105
myristoyl-Arg-Arg-Arg-NH2
CID 11411403
(2S)-2-acetamido-6-amino-N-[(2S)-6-amino-1-[4-(diaminomethylideneamino)butylamino]-1-oxohexan-2-yl]hexanamide
CID 53329456
Ac-Lys-Lys-Arg-NH2
CID 168294079
1-[3-[(5S,8S,11R)-8-isopropyl-11-nonyl-3,6,9,13-tetraoxo-1,4,7,10-tetrazacyclotridec-5-yl]propyl]guanidine
CID 11799845
2-[[2-[3-[4-(3-aminopropylamino)butylamino]propylamino]acetyl]amino]-5-(diaminomethylideneamino)-N,N-dioctadecylpentanamide
CID 10795864
N-[(1S)-1-[3-[[(2S)-2-(decanoylamino)-5-guanidino-pentanoyl]amino]propylcarbamoyl]-4-guanidino-butyl]decanamide
CID 16727949

Frequently Asked Questions

What is the IUPAC name of N-[1,13-bis(diaminomethylideneamino)-5-oxotridecan-4-yl]acetamide?
The IUPAC name of N-[1,13-bis(diaminomethylideneamino)-5-oxotridecan-4-yl]acetamide (CID 10248541) is N-[1,13-bis(diaminomethylideneamino)-5-oxotridecan-4-yl]acetamide.
What is the SMILES notation for N-[1,13-bis(diaminomethylideneamino)-5-oxotridecan-4-yl]acetamide?
The canonical SMILES for N-[1,13-bis(diaminomethylideneamino)-5-oxotridecan-4-yl]acetamide is CC(=O)NC(CCCN=C(N)N)C(=O)CCCCCCCCN=C(N)N.
What is the InChIKey of N-[1,13-bis(diaminomethylideneamino)-5-oxotridecan-4-yl]acetamide?
The InChIKey is OFODYLDIASSKRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35N7O2/c1-13(25)24-14(9-8-12-23-17(20)21)15(26)10-6-4-2-3-5-7-11-22-16(18)19/h14H,2-12H2,1H3,(H,24,25)(H4,18,19,22)(H4,20,21,23).
What are the key properties of N-[1,13-bis(diaminomethylideneamino)-5-oxotridecan-4-yl]acetamide?
N-[1,13-bis(diaminomethylideneamino)-5-oxotridecan-4-yl]acetamide has a molecular weight of 369.51 g/mol, XLogP of 0.12, 15 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,13-bis(diaminomethylideneamino)-5-oxotridecan-4-yl]acetamide is sourced from PubChem (CID 10248541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).