(7S)-2-methyl-7,11-bis(methylamino)-4-[4-(methylamino)butyl]undecane-3,6-dione

C19H39N3O2 — CID 163648641

IUPAC(7S)-2-methyl-7,11-bis(methylamino)-4-[4-(methylamino)butyl]undecane-3,6-dione
SMILESCNCCCCC(CC(=O)[C@H](CCCCNC)NC)C(=O)C(C)C
InChIInChI=1S/C19H39N3O2/c1-15(2)19(24)16(10-6-8-12-20-3)14-18(23)17(22-5)11-7-9-13-21-4/h15-17,20-22H,6-14H2,1-5H3/t16?,17-/m0/s1
InChIKeyVAPVZYAJXPVKEU-DJNXLDHESA-N
MW341.54 g/mol
LogP2.15
Rot. Bonds16

About (7S)-2-methyl-7,11-bis(methylamino)-4-[4-(methylamino)butyl]undecane-3,6-dione

(7S)-2-methyl-7,11-bis(methylamino)-4-[4-(methylamino)butyl]undecane-3,6-dione (PubChem CID 163648641) has the molecular formula C19H39N3O2 and a molecular weight of 341.54 g/mol. Its IUPAC name is (7S)-2-methyl-7,11-bis(methylamino)-4-[4-(methylamino)butyl]undecane-3,6-dione.

Molecular Properties

Compound Name(7S)-2-methyl-7,11-bis(methylamino)-4-[4-(methylamino)butyl]undecane-3,6-dione
PubChem CID163648641
Molecular FormulaC19H39N3O2
Molecular Weight341.54 g/mol
Exact Mass341.30
IUPAC Name(7S)-2-methyl-7,11-bis(methylamino)-4-[4-(methylamino)butyl]undecane-3,6-dione
SMILESCNCCCCC(CC(=O)[C@H](CCCCNC)NC)C(=O)C(C)C
InChIInChI=1S/C19H39N3O2/c1-15(2)19(24)16(10-6-8-12-20-3)14-18(23)17(22-5)11-7-9-13-21-4/h15-17,20-22H,6-14H2,1-5H3/t16?,17-/m0/s1
InChIKeyVAPVZYAJXPVKEU-DJNXLDHESA-N
XLogP2.15
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.54
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[8-(ethylcarbamoyl)-1,12-bis(methylamino)-6-oxododecan-5-yl]-5,9-bis(methylamino)-2-[4-(methylamino)butyl]-4-oxononanamide
CID 148819127
2-methyl-8-(methylamino)-4-(propan-2-ylamino)octan-3-one
CID 139435461
(3R)-3,7-bis(methylamino)heptan-2-one
CID 91227284
6-methyl-N-[5-(6-methylheptanoylamino)-12-(6-methylheptylamino)-8-(2-methylpropanoyl)-6-oxododecyl]heptanamide
CID 161155649
(2S,5S)-2-methyl-5,9-bis(methylamino)-1-phenylnonan-4-one
CID 157392358
N,2-dimethyl-6-(methylamino)hexanamide
CID 153084375
tert-butyl 2,6-bis(methylamino)hexanoate
CID 59397454
N-ethyl-6-(methylamino)-2-(propanoylamino)hexanamide
CID 88975780
N-[5-(methylamino)-6-[[2-methyl-8-(methylamino)-3-oxooctan-4-yl]amino]-6-oxohexyl]heptanamide
CID 166897489
2,6-bis(methylamino)-N-[6-(methylamino)-1-[[6-(methylamino)-1-oxo-1-(2-oxooctan-4-ylamino)hexan-2-yl]amino]-1-oxohexan-2-yl]hexanamide
CID 170598016
(3S)-7-(methylamino)-3-propylheptan-2-one
CID 159849059
(3S)-3-(ethylamino)-7-(methylamino)heptan-2-one
CID 122647658

Frequently Asked Questions

What is the IUPAC name of (7S)-2-methyl-7,11-bis(methylamino)-4-[4-(methylamino)butyl]undecane-3,6-dione?
The IUPAC name of (7S)-2-methyl-7,11-bis(methylamino)-4-[4-(methylamino)butyl]undecane-3,6-dione (CID 163648641) is (7S)-2-methyl-7,11-bis(methylamino)-4-[4-(methylamino)butyl]undecane-3,6-dione.
What is the SMILES notation for (7S)-2-methyl-7,11-bis(methylamino)-4-[4-(methylamino)butyl]undecane-3,6-dione?
The canonical SMILES for (7S)-2-methyl-7,11-bis(methylamino)-4-[4-(methylamino)butyl]undecane-3,6-dione is CNCCCCC(CC(=O)[C@H](CCCCNC)NC)C(=O)C(C)C.
What is the InChIKey of (7S)-2-methyl-7,11-bis(methylamino)-4-[4-(methylamino)butyl]undecane-3,6-dione?
The InChIKey is VAPVZYAJXPVKEU-DJNXLDHESA-N. The full InChI is InChI=1S/C19H39N3O2/c1-15(2)19(24)16(10-6-8-12-20-3)14-18(23)17(22-5)11-7-9-13-21-4/h15-17,20-22H,6-14H2,1-5H3/t16?,17-/m0/s1.
What are the key properties of (7S)-2-methyl-7,11-bis(methylamino)-4-[4-(methylamino)butyl]undecane-3,6-dione?
(7S)-2-methyl-7,11-bis(methylamino)-4-[4-(methylamino)butyl]undecane-3,6-dione has a molecular weight of 341.54 g/mol, XLogP of 2.15, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2-methyl-7,11-bis(methylamino)-4-[4-(methylamino)butyl]undecane-3,6-dione is sourced from PubChem (CID 163648641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).