1-heptan-2-yl-3-propan-2-ylurea

C11H24N2O — CID 71899821

IUPAC1-heptan-2-yl-3-propan-2-ylurea
SMILESCCCCCC(C)NC(=O)NC(C)C
InChIInChI=1S/C11H24N2O/c1-5-6-7-8-10(4)13-11(14)12-9(2)3/h9-10H,5-8H2,1-4H3,(H2,12,13,14)
InChIKeyIHKIBHUNAZSCRQ-UHFFFAOYSA-N
MW200.33 g/mol
LogP2.66
Rot. Bonds6

About 1-heptan-2-yl-3-propan-2-ylurea

1-heptan-2-yl-3-propan-2-ylurea (PubChem CID 71899821) has the molecular formula C11H24N2O and a molecular weight of 200.33 g/mol. Its IUPAC name is 1-heptan-2-yl-3-propan-2-ylurea.

Molecular Properties

Compound Name1-heptan-2-yl-3-propan-2-ylurea
PubChem CID71899821
Molecular FormulaC11H24N2O
Molecular Weight200.33 g/mol
Exact Mass200.19
IUPAC Name1-heptan-2-yl-3-propan-2-ylurea
SMILESCCCCCC(C)NC(=O)NC(C)C
InChIInChI=1S/C11H24N2O/c1-5-6-7-8-10(4)13-11(14)12-9(2)3/h9-10H,5-8H2,1-4H3,(H2,12,13,14)
InChIKeyIHKIBHUNAZSCRQ-UHFFFAOYSA-N
XLogP2.66
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.33
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(1-hydroxyoctyl)-3-propan-2-ylurea
CID 175496092
5-(heptan-2-ylcarbamoylamino)hexanoic acid
CID 82848165
1-ethyl-3-[(2S)-octan-2-yl]urea
CID 94866604
1-ethyl-3-octan-2-ylurea
CID 56827686
2-(heptan-2-ylcarbamoylamino)-3-hydroxybutanoic acid
CID 54955613
methyl (2S)-2-[[(2R)-heptan-2-yl]carbamoylamino]-3-methylbutanoate
CID 2002461
(2R)-N,N-dimethyl-2-[[(2S)-octan-2-yl]carbamoylamino]propanamide
CID 97027546
N-dodecan-2-ylpropanamide
CID 174988669
(2S)-3-methyl-2-(octan-2-ylcarbamoylamino)pentanoic acid
CID 61479063
3-methyl-2-(octan-2-ylcarbamoylamino)pentanoic acid
CID 61479062
N,N'-di(heptan-2-yl)-2,3-dihydroxybutanediamide
CID 21340416
(Z)-N,N'-di(heptan-2-yl)but-2-enediamide
CID 87996571

Frequently Asked Questions

What is the IUPAC name of 1-heptan-2-yl-3-propan-2-ylurea?
The IUPAC name of 1-heptan-2-yl-3-propan-2-ylurea (CID 71899821) is 1-heptan-2-yl-3-propan-2-ylurea.
What is the SMILES notation for 1-heptan-2-yl-3-propan-2-ylurea?
The canonical SMILES for 1-heptan-2-yl-3-propan-2-ylurea is CCCCCC(C)NC(=O)NC(C)C.
What is the InChIKey of 1-heptan-2-yl-3-propan-2-ylurea?
The InChIKey is IHKIBHUNAZSCRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24N2O/c1-5-6-7-8-10(4)13-11(14)12-9(2)3/h9-10H,5-8H2,1-4H3,(H2,12,13,14).
What are the key properties of 1-heptan-2-yl-3-propan-2-ylurea?
1-heptan-2-yl-3-propan-2-ylurea has a molecular weight of 200.33 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptan-2-yl-3-propan-2-ylurea is sourced from PubChem (CID 71899821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).