1-(3-amino-3-iminopropyl)-3-ethyl-3-methyl-1-propan-2-ylurea

C10H22N4O — CID 79162505

IUPAC1-(3-amino-3-iminopropyl)-3-ethyl-3-methyl-1-propan-2-ylurea
SMILES[H]/N=C(\N)CCN(C(=O)N(C)CC)C(C)C
InChIInChI=1S/C10H22N4O/c1-5-13(4)10(15)14(8(2)3)7-6-9(11)12/h8H,5-7H2,1-4H3,(H3,11,12)
InChIKeyKKTWBYLBQABSAT-UHFFFAOYSA-N
MW214.31 g/mol
LogP1.09
Rot. Bonds5

About 1-(3-amino-3-iminopropyl)-3-ethyl-3-methyl-1-propan-2-ylurea

1-(3-amino-3-iminopropyl)-3-ethyl-3-methyl-1-propan-2-ylurea (PubChem CID 79162505) has the molecular formula C10H22N4O and a molecular weight of 214.31 g/mol. Its IUPAC name is 1-(3-amino-3-iminopropyl)-3-ethyl-3-methyl-1-propan-2-ylurea.

Molecular Properties

Compound Name1-(3-amino-3-iminopropyl)-3-ethyl-3-methyl-1-propan-2-ylurea
PubChem CID79162505
Molecular FormulaC10H22N4O
Molecular Weight214.31 g/mol
Exact Mass214.18
IUPAC Name1-(3-amino-3-iminopropyl)-3-ethyl-3-methyl-1-propan-2-ylurea
SMILES[H]/N=C(\N)CCN(C(=O)N(C)CC)C(C)C
InChIInChI=1S/C10H22N4O/c1-5-13(4)10(15)14(8(2)3)7-6-9(11)12/h8H,5-7H2,1-4H3,(H3,11,12)
InChIKeyKKTWBYLBQABSAT-UHFFFAOYSA-N
XLogP1.09
TPSA73.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-3-iminopropyl)-3-ethyl-3-methyl-1-propan-2-ylurea?
The IUPAC name of 1-(3-amino-3-iminopropyl)-3-ethyl-3-methyl-1-propan-2-ylurea (CID 79162505) is 1-(3-amino-3-iminopropyl)-3-ethyl-3-methyl-1-propan-2-ylurea.
What is the SMILES notation for 1-(3-amino-3-iminopropyl)-3-ethyl-3-methyl-1-propan-2-ylurea?
The canonical SMILES for 1-(3-amino-3-iminopropyl)-3-ethyl-3-methyl-1-propan-2-ylurea is [H]/N=C(\N)CCN(C(=O)N(C)CC)C(C)C.
What is the InChIKey of 1-(3-amino-3-iminopropyl)-3-ethyl-3-methyl-1-propan-2-ylurea?
The InChIKey is KKTWBYLBQABSAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22N4O/c1-5-13(4)10(15)14(8(2)3)7-6-9(11)12/h8H,5-7H2,1-4H3,(H3,11,12).
What are the key properties of 1-(3-amino-3-iminopropyl)-3-ethyl-3-methyl-1-propan-2-ylurea?
1-(3-amino-3-iminopropyl)-3-ethyl-3-methyl-1-propan-2-ylurea has a molecular weight of 214.31 g/mol, XLogP of 1.09, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-3-iminopropyl)-3-ethyl-3-methyl-1-propan-2-ylurea is sourced from PubChem (CID 79162505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).