[4-[[2-(ethylamino)-1-hydroxy-3-methylbutyl]amino]-5-oxohexyl]urea

C14H30N4O3 — CID 155015190

IUPAC[4-[[2-(ethylamino)-1-hydroxy-3-methylbutyl]amino]-5-oxohexyl]urea
SMILESCCNC(C(C)C)C(O)NC(CCCNC(N)=O)C(C)=O
InChIInChI=1S/C14H30N4O3/c1-5-16-12(9(2)3)13(20)18-11(10(4)19)7-6-8-17-14(15)21/h9,11-13,16,18,20H,5-8H2,1-4H3,(H3,15,17,21)
InChIKeyIWNJDYGHBDSMJW-UHFFFAOYSA-N
MW302.42 g/mol
LogP-0.07
Rot. Bonds11

About [4-[[2-(ethylamino)-1-hydroxy-3-methylbutyl]amino]-5-oxohexyl]urea

[4-[[2-(ethylamino)-1-hydroxy-3-methylbutyl]amino]-5-oxohexyl]urea (PubChem CID 155015190) has the molecular formula C14H30N4O3 and a molecular weight of 302.42 g/mol. Its IUPAC name is [4-[[2-(ethylamino)-1-hydroxy-3-methylbutyl]amino]-5-oxohexyl]urea.

Molecular Properties

Compound Name[4-[[2-(ethylamino)-1-hydroxy-3-methylbutyl]amino]-5-oxohexyl]urea
PubChem CID155015190
Molecular FormulaC14H30N4O3
Molecular Weight302.42 g/mol
Exact Mass302.23
IUPAC Name[4-[[2-(ethylamino)-1-hydroxy-3-methylbutyl]amino]-5-oxohexyl]urea
SMILESCCNC(C(C)C)C(O)NC(CCCNC(N)=O)C(C)=O
InChIInChI=1S/C14H30N4O3/c1-5-16-12(9(2)3)13(20)18-11(10(4)19)7-6-8-17-14(15)21/h9,11-13,16,18,20H,5-8H2,1-4H3,(H3,15,17,21)
InChIKeyIWNJDYGHBDSMJW-UHFFFAOYSA-N
XLogP-0.07
TPSA116.48 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 5-0.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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

(2S)-5-(carbamoylamino)-2-(ethylamino)pentanoic acid
CID 22864128
(2S)-N-tert-butyl-5-(carbamoylamino)-2-[[(2S)-2-(ethylamino)-3-methylbutanoyl]amino]pentanamide
CID 170038657
(2S)-5-(carbamoylamino)-2-methylpentanoic acid
CID 118974747
(2S)-N-(4-amino-4-oxobutyl)-2-[[1-hydroxy-2-[[(1S)-1-hydroxyethyl]amino]-3-methylbutyl]amino]hexanamide
CID 139456257
4-methylhexylurea
CID 59582725
(4-amino-5-oxohexyl)urea;ethane
CID 145237808
(2S)-N-[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]-3-methyl-2-(4-oxopentanoylamino)butanamide
CID 156544596
[(4S)-5-amino-4-(hydroxymethylamino)hex-5-enyl]urea
CID 146429834
(2S)-5-(carbamoylamino)-2-(propanoylamino)pentanoic acid
CID 87631633
N-[5-(ethylamino)-6-oxoheptyl]-2-methyl-6-(methylamino)hexanamide
CID 90364828
(2S)-2-[[(2S)-2,3-bis(methylamino)propanoyl]amino]-N-[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]-3-methylbutanamide
CID 155400419
N-[1-(carbamoylamino)-5-oxoheptan-4-yl]-3-methyl-2-(propan-2-ylamino)butanamide;ethane
CID 178154485

Frequently Asked Questions

What is the IUPAC name of [4-[[2-(ethylamino)-1-hydroxy-3-methylbutyl]amino]-5-oxohexyl]urea?
The IUPAC name of [4-[[2-(ethylamino)-1-hydroxy-3-methylbutyl]amino]-5-oxohexyl]urea (CID 155015190) is [4-[[2-(ethylamino)-1-hydroxy-3-methylbutyl]amino]-5-oxohexyl]urea.
What is the SMILES notation for [4-[[2-(ethylamino)-1-hydroxy-3-methylbutyl]amino]-5-oxohexyl]urea?
The canonical SMILES for [4-[[2-(ethylamino)-1-hydroxy-3-methylbutyl]amino]-5-oxohexyl]urea is CCNC(C(C)C)C(O)NC(CCCNC(N)=O)C(C)=O.
What is the InChIKey of [4-[[2-(ethylamino)-1-hydroxy-3-methylbutyl]amino]-5-oxohexyl]urea?
The InChIKey is IWNJDYGHBDSMJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N4O3/c1-5-16-12(9(2)3)13(20)18-11(10(4)19)7-6-8-17-14(15)21/h9,11-13,16,18,20H,5-8H2,1-4H3,(H3,15,17,21).
What are the key properties of [4-[[2-(ethylamino)-1-hydroxy-3-methylbutyl]amino]-5-oxohexyl]urea?
[4-[[2-(ethylamino)-1-hydroxy-3-methylbutyl]amino]-5-oxohexyl]urea has a molecular weight of 302.42 g/mol, XLogP of -0.07, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-(ethylamino)-1-hydroxy-3-methylbutyl]amino]-5-oxohexyl]urea is sourced from PubChem (CID 155015190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).