(dimethylamino)methyl 2-[bis[3-(3-aminopropylamino)propyl]amino]acetate

C17H40N6O2 — CID 20681691

IUPAC(dimethylamino)methyl 2-[bis[3-(3-aminopropylamino)propyl]amino]acetate
SMILESCN(C)COC(=O)CN(CCCNCCCN)CCCNCCCN
InChIInChI=1S/C17H40N6O2/c1-22(2)16-25-17(24)15-23(13-5-11-20-9-3-7-18)14-6-12-21-10-4-8-19/h20-21H,3-16,18-19H2,1-2H3
InChIKeySOBCVGZJZIDGFH-UHFFFAOYSA-N
MW360.55 g/mol
LogP-0.99
Rot. Bonds18

About (dimethylamino)methyl 2-[bis[3-(3-aminopropylamino)propyl]amino]acetate

(dimethylamino)methyl 2-[bis[3-(3-aminopropylamino)propyl]amino]acetate (PubChem CID 20681691) has the molecular formula C17H40N6O2 and a molecular weight of 360.55 g/mol. Its IUPAC name is (dimethylamino)methyl 2-[bis[3-(3-aminopropylamino)propyl]amino]acetate.

Molecular Properties

Compound Name(dimethylamino)methyl 2-[bis[3-(3-aminopropylamino)propyl]amino]acetate
PubChem CID20681691
Molecular FormulaC17H40N6O2
Molecular Weight360.55 g/mol
Exact Mass360.32
IUPAC Name(dimethylamino)methyl 2-[bis[3-(3-aminopropylamino)propyl]amino]acetate
SMILESCN(C)COC(=O)CN(CCCNCCCN)CCCNCCCN
InChIInChI=1S/C17H40N6O2/c1-22(2)16-25-17(24)15-23(13-5-11-20-9-3-7-18)14-6-12-21-10-4-8-19/h20-21H,3-16,18-19H2,1-2H3
InChIKeySOBCVGZJZIDGFH-UHFFFAOYSA-N
XLogP-0.99
TPSA108.88 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.55
LogP ≤ 5-0.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[3-aminopropyl-[3-(3-aminopropylamino)propyl]amino]-N-[(dimethylamino)methyl]acetamide;2-[3-aminopropyl-[3-[bis(3-aminopropyl)amino]propyl]amino]-N-[(dimethylamino)methyl]acetamide;N'-(3-aminopropyl)-N'-[3-[3-[bis(3-aminopropyl)amino]propyl-[(dimethylamino)methyl]amino]propyl]propane-1,3-diamine;2-[bis(3-aminopropyl)amino]-N-[(dimethylamino)methyl]acetamide;2-[bis[3-(3-aminopropylamino)propyl]amino]-N-[(dimethylamino)methyl]acetamide
CID 91381052
(dimethylamino)methyl 2-(3-aminopropylamino)-5-[bis(3-aminopropyl)amino]pentanoate;(dimethylamino)methyl 2,5-bis(3-aminopropylamino)pentanoate;(dimethylamino)methyl 2,5-bis[bis(3-aminopropyl)amino]pentanoate
CID 159237879
3-aminopropyl 2-(dimethylamino)acetate
CID 45082355
methyl 2-[5-aminopentyl-(2-methoxy-2-oxoethyl)amino]acetate
CID 63383203
N-(3-aminopropyl)-3-[[3-(3-aminopropylamino)-3-oxopropyl]-[3-[3-[[3-[3-[bis[3-(3-aminopropylamino)-3-oxopropyl]amino]propylamino]-3-oxopropyl]-[3-[3-[bis[3-[3-[bis[3-(3-aminopropylamino)-3-oxopropyl]amino]propylamino]-3-oxopropyl]amino]propylamino]propyl]amino]propanoylamino]propyl]amino]propanamide
CID 10796636
N-(3-aminopropyl)-N',N'-dimethylhexane-1,6-diamine
CID 23461237
N'-[3-(dimethylamino)propyl]propane-1,3-diamine;octadecanoic acid
CID 172710538
tert-butyl N,N-bis[3-(3-aminopropylamino)propyl]carbamate
CID 102240584
methyl 3-(3-aminopropylamino)propanoate;pentadecyl 3-[3-aminopropyl-(3-oxo-3-pentadecoxypropyl)amino]propanoate;pentadecyl 3-[3-[bis(3-oxo-3-pentadecoxypropyl)amino]propylamino]propanoate;pentadecyl 3-[3-[bis(3-oxo-3-pentadecoxypropyl)amino]propyl-(3-oxo-3-pentadecoxypropyl)amino]propanoate;pentadecyl 3-[3-[(3-oxo-3-pentadecoxypropyl)amino]propylamino]propanoate
CID 123508002
N,N',N'-tris(3-aminopropyl)butane-1,4-diamine
CID 86175000
2-[2-[2-[2-[3-[3-(dimethylamino)propyl-[3-(2-methoxyethoxy)-3-oxopropyl]amino]propanoyloxy]ethoxy]ethoxy]ethoxy]ethyl 3-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]propanoate
CID 176880575
N-(7-aminoheptyl)-N'-(3-aminopropyl)-N-[3-(3-aminopropylamino)propyl]-N'-[3-[bis(7-aminoheptyl)amino]propyl]undecane-1,11-diamine
CID 58309879

Frequently Asked Questions

What is the IUPAC name of (dimethylamino)methyl 2-[bis[3-(3-aminopropylamino)propyl]amino]acetate?
The IUPAC name of (dimethylamino)methyl 2-[bis[3-(3-aminopropylamino)propyl]amino]acetate (CID 20681691) is (dimethylamino)methyl 2-[bis[3-(3-aminopropylamino)propyl]amino]acetate.
What is the SMILES notation for (dimethylamino)methyl 2-[bis[3-(3-aminopropylamino)propyl]amino]acetate?
The canonical SMILES for (dimethylamino)methyl 2-[bis[3-(3-aminopropylamino)propyl]amino]acetate is CN(C)COC(=O)CN(CCCNCCCN)CCCNCCCN.
What is the InChIKey of (dimethylamino)methyl 2-[bis[3-(3-aminopropylamino)propyl]amino]acetate?
The InChIKey is SOBCVGZJZIDGFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H40N6O2/c1-22(2)16-25-17(24)15-23(13-5-11-20-9-3-7-18)14-6-12-21-10-4-8-19/h20-21H,3-16,18-19H2,1-2H3.
What are the key properties of (dimethylamino)methyl 2-[bis[3-(3-aminopropylamino)propyl]amino]acetate?
(dimethylamino)methyl 2-[bis[3-(3-aminopropylamino)propyl]amino]acetate has a molecular weight of 360.55 g/mol, XLogP of -0.99, 18 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (dimethylamino)methyl 2-[bis[3-(3-aminopropylamino)propyl]amino]acetate is sourced from PubChem (CID 20681691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).