[4-[[6-amino-5-(methylamino)-6-oxohexyl]carbamoyl]phenyl]azanium

C14H23N4O2+ — CID 147379638

IUPAC[4-[[6-amino-5-(methylamino)-6-oxohexyl]carbamoyl]phenyl]azanium
SMILESCNC(CCCCNC(=O)c1ccc([NH3+])cc1)C(N)=O
InChIInChI=1S/C14H22N4O2/c1-17-12(13(16)19)4-2-3-9-18-14(20)10-5-7-11(15)8-6-10/h5-8,12,17H,2-4,9,15H2,1H3,(H2,16,19)(H,18,20)/p+1
InChIKeyDKSDLINXDWQWEW-UHFFFAOYSA-O
MW279.36 g/mol
LogP-0.47
Rot. Bonds8

About [4-[[6-amino-5-(methylamino)-6-oxohexyl]carbamoyl]phenyl]azanium

[4-[[6-amino-5-(methylamino)-6-oxohexyl]carbamoyl]phenyl]azanium (PubChem CID 147379638) has the molecular formula C14H23N4O2+ and a molecular weight of 279.36 g/mol. Its IUPAC name is [4-[[6-amino-5-(methylamino)-6-oxohexyl]carbamoyl]phenyl]azanium.

Molecular Properties

Compound Name[4-[[6-amino-5-(methylamino)-6-oxohexyl]carbamoyl]phenyl]azanium
PubChem CID147379638
Molecular FormulaC14H23N4O2+
Molecular Weight279.36 g/mol
Exact Mass279.18
IUPAC Name[4-[[6-amino-5-(methylamino)-6-oxohexyl]carbamoyl]phenyl]azanium
SMILESCNC(CCCCNC(=O)c1ccc([NH3+])cc1)C(N)=O
InChIInChI=1S/C14H22N4O2/c1-17-12(13(16)19)4-2-3-9-18-14(20)10-5-7-11(15)8-6-10/h5-8,12,17H,2-4,9,15H2,1H3,(H2,16,19)(H,18,20)/p+1
InChIKeyDKSDLINXDWQWEW-UHFFFAOYSA-O
XLogP-0.47
TPSA111.86 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 5-0.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(5S)-6-amino-5-(methylamino)-6-oxohexyl]benzamide;ethane;1-methoxypropane
CID 91472308
N-[(5S)-6-amino-5-(methylamino)-6-oxohexyl]benzamide;1-methoxypropane;propane
CID 90749527
N-[6-amino-5-(hydroxyamino)-6-oxohexyl]-4-fluorobenzamide
CID 89197972
4-ethyl-N-[5-(methylamino)-6-(methylideneamino)-6-oxohexyl]benzamide
CID 91522441
4-amino-N-(6-methylheptyl)benzamide
CID 22753103
(2S)-6-(carbamoylamino)-2-(methylamino)hexanoic acid
CID 87065655
(2R,5R)-5-[[(2S)-1-amino-1-oxo-6-[[4-(propylamino)benzoyl]amino]hexan-2-yl]carbamoyl]-2-(methylamino)-3-oxohexane-1,6-disulfonic acid
CID 157359366
[2-[4-[4-[(E)-1-[4-[[(5S)-6-amino-5-(methylamino)-6-oxohexyl]carbamoyl]phenyl]ethylideneamino]oxybutylamino]-4-oxobutoxy]-3-(2-methoxyethylcarbamoyloxy)propyl] N-(2-methoxyethyl)carbamate
CID 91333292
(2S)-N-[(5S)-6-amino-5-[[(2S)-2,6-bis(methylamino)hexanoyl]amino]-6-oxohexyl]-2,6-bis(methylamino)hexanamide;(2S)-2,6-bis(methylamino)hexanamide
CID 160758777
2-methyl-5-[(4-propan-2-ylbenzoyl)amino]pentanoic acid
CID 104681984
(2S)-2-amino-6-[(4-aminobenzoyl)amino]hexanoic acid
CID 70353770
(2S)-2,6-bis[(4-phenyldiazenylbenzoyl)amino]hexanoic acid
CID 14503337

Frequently Asked Questions

What is the IUPAC name of [4-[[6-amino-5-(methylamino)-6-oxohexyl]carbamoyl]phenyl]azanium?
The IUPAC name of [4-[[6-amino-5-(methylamino)-6-oxohexyl]carbamoyl]phenyl]azanium (CID 147379638) is [4-[[6-amino-5-(methylamino)-6-oxohexyl]carbamoyl]phenyl]azanium.
What is the SMILES notation for [4-[[6-amino-5-(methylamino)-6-oxohexyl]carbamoyl]phenyl]azanium?
The canonical SMILES for [4-[[6-amino-5-(methylamino)-6-oxohexyl]carbamoyl]phenyl]azanium is CNC(CCCCNC(=O)c1ccc([NH3+])cc1)C(N)=O.
What is the InChIKey of [4-[[6-amino-5-(methylamino)-6-oxohexyl]carbamoyl]phenyl]azanium?
The InChIKey is DKSDLINXDWQWEW-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H22N4O2/c1-17-12(13(16)19)4-2-3-9-18-14(20)10-5-7-11(15)8-6-10/h5-8,12,17H,2-4,9,15H2,1H3,(H2,16,19)(H,18,20)/p+1.
What are the key properties of [4-[[6-amino-5-(methylamino)-6-oxohexyl]carbamoyl]phenyl]azanium?
[4-[[6-amino-5-(methylamino)-6-oxohexyl]carbamoyl]phenyl]azanium has a molecular weight of 279.36 g/mol, XLogP of -0.47, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[6-amino-5-(methylamino)-6-oxohexyl]carbamoyl]phenyl]azanium is sourced from PubChem (CID 147379638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).