1-[4-[[[ethylamino-(oxolan-2-ylmethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea

C19H31N5O2 — CID 111139155

IUPAC1-[4-[[[ethylamino-(oxolan-2-ylmethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea
SMILESCCN/C(=N\Cc1ccc(NC(=O)NC(C)C)cc1)NCC1CCCO1
InChIInChI=1S/C19H31N5O2/c1-4-20-18(22-13-17-6-5-11-26-17)21-12-15-7-9-16(10-8-15)24-19(25)23-14(2)3/h7-10,14,17H,4-6,11-13H2,1-3H3,(H2,20,21,22)(H2,23,24,25)
InChIKeyMNHNEJYRZDMJKI-UHFFFAOYSA-N
MW361.49 g/mol
LogP2.45
Rot. Bonds7

About 1-[4-[[[ethylamino-(oxolan-2-ylmethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea

1-[4-[[[ethylamino-(oxolan-2-ylmethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea (PubChem CID 111139155) has the molecular formula C19H31N5O2 and a molecular weight of 361.49 g/mol. Its IUPAC name is 1-[4-[[[ethylamino-(oxolan-2-ylmethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[4-[[[ethylamino-(oxolan-2-ylmethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea
PubChem CID111139155
Molecular FormulaC19H31N5O2
Molecular Weight361.49 g/mol
Exact Mass361.25
IUPAC Name1-[4-[[[ethylamino-(oxolan-2-ylmethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea
SMILESCCN/C(=N\Cc1ccc(NC(=O)NC(C)C)cc1)NCC1CCCO1
InChIInChI=1S/C19H31N5O2/c1-4-20-18(22-13-17-6-5-11-26-17)21-12-15-7-9-16(10-8-15)24-19(25)23-14(2)3/h7-10,14,17H,4-6,11-13H2,1-3H3,(H2,20,21,22)(H2,23,24,25)
InChIKeyMNHNEJYRZDMJKI-UHFFFAOYSA-N
XLogP2.45
TPSA86.78 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 52.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[[bis(ethylamino)methylideneamino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 110915481
N-ethyl-4-[[[ethylamino-(oxolan-2-ylmethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111137528
2-benzyl-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
CID 110953498
1-[4-(oxolan-2-ylmethylamino)phenyl]-3-propan-2-ylurea
CID 112981227
1-[4-[[[(cyclohexylamino)-(ethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea
CID 110958589
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
CID 111136489
N-(2-amino-2-oxoethyl)-4-[[[ethylamino-(oxolan-2-ylmethylamino)methylidene]amino]methyl]benzamide
CID 111138693
1-[4-[[[butylamino(ethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 111151539
1-ethyl-3-(oxolan-2-ylmethyl)-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111138481
1-ethyl-2-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111139530
1-[4-[[[ethylamino-(4-methylpentylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea
CID 111942693
4-[[[N-ethyl-N'-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]carbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111873769

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[[ethylamino-(oxolan-2-ylmethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea?
The IUPAC name of 1-[4-[[[ethylamino-(oxolan-2-ylmethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea (CID 111139155) is 1-[4-[[[ethylamino-(oxolan-2-ylmethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[4-[[[ethylamino-(oxolan-2-ylmethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[4-[[[ethylamino-(oxolan-2-ylmethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea is CCN/C(=N\Cc1ccc(NC(=O)NC(C)C)cc1)NCC1CCCO1.
What is the InChIKey of 1-[4-[[[ethylamino-(oxolan-2-ylmethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea?
The InChIKey is MNHNEJYRZDMJKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O2/c1-4-20-18(22-13-17-6-5-11-26-17)21-12-15-7-9-16(10-8-15)24-19(25)23-14(2)3/h7-10,14,17H,4-6,11-13H2,1-3H3,(H2,20,21,22)(H2,23,24,25).
What are the key properties of 1-[4-[[[ethylamino-(oxolan-2-ylmethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea?
1-[4-[[[ethylamino-(oxolan-2-ylmethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea has a molecular weight of 361.49 g/mol, XLogP of 2.45, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[[ethylamino-(oxolan-2-ylmethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea is sourced from PubChem (CID 111139155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).