1-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-[5-(methylamino)-6-oxohexyl]urea

C12H25N3O5 — CID 172563632

IUPAC1-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-[5-(methylamino)-6-oxohexyl]urea
SMILESCNC(C=O)CCCCNC(=O)NC(CO)(CO)CO
InChIInChI=1S/C12H25N3O5/c1-13-10(6-16)4-2-3-5-14-11(20)15-12(7-17,8-18)9-19/h6,10,13,17-19H,2-5,7-9H2,1H3,(H2,14,15,20)
InChIKeyYKMHQFAZNPPOSG-UHFFFAOYSA-N
MW291.35 g/mol
LogP-2.04
Rot. Bonds11

About 1-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-[5-(methylamino)-6-oxohexyl]urea

1-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-[5-(methylamino)-6-oxohexyl]urea (PubChem CID 172563632) has the molecular formula C12H25N3O5 and a molecular weight of 291.35 g/mol. Its IUPAC name is 1-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-[5-(methylamino)-6-oxohexyl]urea.

Molecular Properties

Compound Name1-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-[5-(methylamino)-6-oxohexyl]urea
PubChem CID172563632
Molecular FormulaC12H25N3O5
Molecular Weight291.35 g/mol
Exact Mass291.18
IUPAC Name1-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-[5-(methylamino)-6-oxohexyl]urea
SMILESCNC(C=O)CCCCNC(=O)NC(CO)(CO)CO
InChIInChI=1S/C12H25N3O5/c1-13-10(6-16)4-2-3-5-14-11(20)15-12(7-17,8-18)9-19/h6,10,13,17-19H,2-5,7-9H2,1H3,(H2,14,15,20)
InChIKeyYKMHQFAZNPPOSG-UHFFFAOYSA-N
XLogP-2.04
TPSA130.92 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.35
LogP ≤ 5-2.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(1,3-dihydroxypropan-2-yloxy)-3-hydroxy-2-(hydroxymethyl)propan-2-yl]-3-[5-(methylamino)-6-oxohexyl]urea
CID 172563560
1-butyl-3-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]urea
CID 71398266
[4-(methylamino)-5-oxopentyl]urea
CID 123241233
6-(tert-butylamino)-2-(methylamino)hexanal
CID 177039066
3-(15N)azanylpropanoic acid;carbane;N-[5-((113C)methylamino)-6-oxohexyl]acetamide
CID 158444178
(2R)-6-azido-2-(methylamino)hexanal
CID 89131166
[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamic acid
CID 118113449
1-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-prop-2-enylurea
CID 87348247
1-methyl-3-(7-methyloctyl)urea
CID 71899901
1-butyl-3-(3-ethylpentan-3-yl)urea
CID 115660913
tert-butyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-2-yl]carbamate
CID 22961358
(2S)-2-(methylamino)-4-sulfanylbutanal
CID 54280108

Frequently Asked Questions

What is the IUPAC name of 1-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-[5-(methylamino)-6-oxohexyl]urea?
The IUPAC name of 1-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-[5-(methylamino)-6-oxohexyl]urea (CID 172563632) is 1-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-[5-(methylamino)-6-oxohexyl]urea.
What is the SMILES notation for 1-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-[5-(methylamino)-6-oxohexyl]urea?
The canonical SMILES for 1-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-[5-(methylamino)-6-oxohexyl]urea is CNC(C=O)CCCCNC(=O)NC(CO)(CO)CO.
What is the InChIKey of 1-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-[5-(methylamino)-6-oxohexyl]urea?
The InChIKey is YKMHQFAZNPPOSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O5/c1-13-10(6-16)4-2-3-5-14-11(20)15-12(7-17,8-18)9-19/h6,10,13,17-19H,2-5,7-9H2,1H3,(H2,14,15,20).
What are the key properties of 1-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-[5-(methylamino)-6-oxohexyl]urea?
1-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-[5-(methylamino)-6-oxohexyl]urea has a molecular weight of 291.35 g/mol, XLogP of -2.04, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-[5-(methylamino)-6-oxohexyl]urea is sourced from PubChem (CID 172563632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).