1-[(E)-but-2-en-2-yl]-3-[3-(ethylamino)propyl]urea

C10H21N3O — CID 145488721

IUPAC1-[(E)-but-2-en-2-yl]-3-[3-(ethylamino)propyl]urea
SMILESC/C=C(\C)NC(=O)NCCCNCC
InChIInChI=1S/C10H21N3O/c1-4-9(3)13-10(14)12-8-6-7-11-5-2/h4,11H,5-8H2,1-3H3,(H2,12,13,14)/b9-4+
InChIKeyXVRQRFQSKMEMHA-RUDMXATFSA-N
MW199.30 g/mol
LogP1.21
Rot. Bonds6

About 1-[(E)-but-2-en-2-yl]-3-[3-(ethylamino)propyl]urea

1-[(E)-but-2-en-2-yl]-3-[3-(ethylamino)propyl]urea (PubChem CID 145488721) has the molecular formula C10H21N3O and a molecular weight of 199.30 g/mol. Its IUPAC name is 1-[(E)-but-2-en-2-yl]-3-[3-(ethylamino)propyl]urea.

Molecular Properties

Compound Name1-[(E)-but-2-en-2-yl]-3-[3-(ethylamino)propyl]urea
PubChem CID145488721
Molecular FormulaC10H21N3O
Molecular Weight199.30 g/mol
Exact Mass199.17
IUPAC Name1-[(E)-but-2-en-2-yl]-3-[3-(ethylamino)propyl]urea
SMILESC/C=C(\C)NC(=O)NCCCNCC
InChIInChI=1S/C10H21N3O/c1-4-9(3)13-10(14)12-8-6-7-11-5-2/h4,11H,5-8H2,1-3H3,(H2,12,13,14)/b9-4+
InChIKeyXVRQRFQSKMEMHA-RUDMXATFSA-N
XLogP1.21
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.30
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Dihydro-6-methyl-2(1H)-pyrimidinon
CID 54149606
1-Ethyl-3-prop-1-en-2-ylurea
CID 89887483
1,1-Diethyl-3-prop-1-en-2-ylurea
CID 108910320
1-[(2E,4Z)-2-methyl-5-(methylamino)hexa-2,4-dienyl]-3-propylurea
CID 134406181
N,N-dimethyl-4-(methylamino)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 137507520
1-N'-[(Z)-but-2-en-2-yl]-1-N-methylpropane-1,1-diamine
CID 138527586
1-[(3E)-penta-1,3-dien-3-yl]-3-[3-(prop-1-en-2-ylcarbamoylamino)propyl]urea
CID 141964417
1-[(E)-but-2-en-2-yl]-3-methylurea
CID 142021830
1-[(2E,4E)-5-aminohexa-2,4-dien-2-yl]-3-propan-2-ylurea;ethane;propane
CID 142516752
N-ethylacetamide;N-prop-1-en-2-yl-N',N'-dipropylmethanediamine
CID 143490425
Ethane;1-methyl-3-prop-1-en-2-ylurea
CID 143757770
ethane;1-[(2E,4Z)-hexa-2,4-dien-3-yl]-3-propylurea
CID 145170261

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-but-2-en-2-yl]-3-[3-(ethylamino)propyl]urea?
The IUPAC name of 1-[(E)-but-2-en-2-yl]-3-[3-(ethylamino)propyl]urea (CID 145488721) is 1-[(E)-but-2-en-2-yl]-3-[3-(ethylamino)propyl]urea.
What is the SMILES notation for 1-[(E)-but-2-en-2-yl]-3-[3-(ethylamino)propyl]urea?
The canonical SMILES for 1-[(E)-but-2-en-2-yl]-3-[3-(ethylamino)propyl]urea is C/C=C(\C)NC(=O)NCCCNCC.
What is the InChIKey of 1-[(E)-but-2-en-2-yl]-3-[3-(ethylamino)propyl]urea?
The InChIKey is XVRQRFQSKMEMHA-RUDMXATFSA-N. The full InChI is InChI=1S/C10H21N3O/c1-4-9(3)13-10(14)12-8-6-7-11-5-2/h4,11H,5-8H2,1-3H3,(H2,12,13,14)/b9-4+.
What are the key properties of 1-[(E)-but-2-en-2-yl]-3-[3-(ethylamino)propyl]urea?
1-[(E)-but-2-en-2-yl]-3-[3-(ethylamino)propyl]urea has a molecular weight of 199.30 g/mol, XLogP of 1.21, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-but-2-en-2-yl]-3-[3-(ethylamino)propyl]urea is sourced from PubChem (CID 145488721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).