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

C23H40N6O2 — CID 111930493

IUPAC1-[4-[[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]methyl]phenyl]-3-propan-2-ylurea
SMILESCCN/C(=N\Cc1ccc(NC(=O)NC(C)C)cc1)NCC(C(C)C)N1CCOCC1
InChIInChI=1S/C23H40N6O2/c1-6-24-22(26-16-21(17(2)3)29-11-13-31-14-12-29)25-15-19-7-9-20(10-8-19)28-23(30)27-18(4)5/h7-10,17-18,21H,6,11-16H2,1-5H3,(H2,24,25,26)(H2,27,28,30)
InChIKeyGGMZXBMWFYIVIZ-UHFFFAOYSA-N
MW432.61 g/mol
LogP2.63
Rot. Bonds9

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

1-[4-[[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]methyl]phenyl]-3-propan-2-ylurea (PubChem CID 111930493) has the molecular formula C23H40N6O2 and a molecular weight of 432.61 g/mol. Its IUPAC name is 1-[4-[[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]methyl]phenyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[4-[[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]methyl]phenyl]-3-propan-2-ylurea
PubChem CID111930493
Molecular FormulaC23H40N6O2
Molecular Weight432.61 g/mol
Exact Mass432.32
IUPAC Name1-[4-[[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]methyl]phenyl]-3-propan-2-ylurea
SMILESCCN/C(=N\Cc1ccc(NC(=O)NC(C)C)cc1)NCC(C(C)C)N1CCOCC1
InChIInChI=1S/C23H40N6O2/c1-6-24-22(26-16-21(17(2)3)29-11-13-31-14-12-29)25-15-19-7-9-20(10-8-19)28-23(30)27-18(4)5/h7-10,17-18,21H,6,11-16H2,1-5H3,(H2,24,25,26)(H2,27,28,30)
InChIKeyGGMZXBMWFYIVIZ-UHFFFAOYSA-N
XLogP2.63
TPSA90.02 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.61
LogP ≤ 52.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

N-ethyl-4-[[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111930174
1-[4-[[bis(ethylamino)methylideneamino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 110915481
1-ethyl-2-[(4-fluorophenyl)methyl]-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111232645
2-benzyl-1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 110954776
N-butyl-4-[[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]methyl]benzamide
CID 111931028
1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111931939
1-ethyl-2-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111931889
1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111931307
N-[3-[[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 111931488
N-[3-[[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]methyl]phenyl]butanamide
CID 111931414
1-[4-[[[butylamino(ethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 111151539
N-[3-[[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide
CID 111931514

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]methyl]phenyl]-3-propan-2-ylurea?
The IUPAC name of 1-[4-[[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]methyl]phenyl]-3-propan-2-ylurea (CID 111930493) is 1-[4-[[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]methyl]phenyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[4-[[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]methyl]phenyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[4-[[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]methyl]phenyl]-3-propan-2-ylurea is CCN/C(=N\Cc1ccc(NC(=O)NC(C)C)cc1)NCC(C(C)C)N1CCOCC1.
What is the InChIKey of 1-[4-[[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]methyl]phenyl]-3-propan-2-ylurea?
The InChIKey is GGMZXBMWFYIVIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N6O2/c1-6-24-22(26-16-21(17(2)3)29-11-13-31-14-12-29)25-15-19-7-9-20(10-8-19)28-23(30)27-18(4)5/h7-10,17-18,21H,6,11-16H2,1-5H3,(H2,24,25,26)(H2,27,28,30).
What are the key properties of 1-[4-[[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]methyl]phenyl]-3-propan-2-ylurea?
1-[4-[[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]methyl]phenyl]-3-propan-2-ylurea has a molecular weight of 432.61 g/mol, XLogP of 2.63, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]methyl]phenyl]-3-propan-2-ylurea is sourced from PubChem (CID 111930493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).