N-butyl-4-[[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]methyl]benzamide

C24H41N5O2 — CID 111931028

IUPACN-butyl-4-[[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]methyl]benzamide
SMILESCCCCNC(=O)c1ccc(C/N=C(\NCC)NCC(C(C)C)N2CCOCC2)cc1
InChIInChI=1S/C24H41N5O2/c1-5-7-12-26-23(30)21-10-8-20(9-11-21)17-27-24(25-6-2)28-18-22(19(3)4)29-13-15-31-16-14-29/h8-11,19,22H,5-7,12-18H2,1-4H3,(H,26,30)(H2,25,27,28)
InChIKeyASTOKFMOEMKKDC-UHFFFAOYSA-N
MW431.63 g/mol
LogP2.63
Rot. Bonds11

About N-butyl-4-[[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]methyl]benzamide

N-butyl-4-[[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]methyl]benzamide (PubChem CID 111931028) has the molecular formula C24H41N5O2 and a molecular weight of 431.63 g/mol. Its IUPAC name is N-butyl-4-[[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]methyl]benzamide.

Molecular Properties

Compound NameN-butyl-4-[[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]methyl]benzamide
PubChem CID111931028
Molecular FormulaC24H41N5O2
Molecular Weight431.63 g/mol
Exact Mass431.33
IUPAC NameN-butyl-4-[[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]methyl]benzamide
SMILESCCCCNC(=O)c1ccc(C/N=C(\NCC)NCC(C(C)C)N2CCOCC2)cc1
InChIInChI=1S/C24H41N5O2/c1-5-7-12-26-23(30)21-10-8-20(9-11-21)17-27-24(25-6-2)28-18-22(19(3)4)29-13-15-31-16-14-29/h8-11,19,22H,5-7,12-18H2,1-4H3,(H,26,30)(H2,25,27,28)
InChIKeyASTOKFMOEMKKDC-UHFFFAOYSA-N
XLogP2.63
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.63
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-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
4-[[bis(ethylamino)methylideneamino]methyl]-N-butylbenzamide;hydroiodide
CID 110917448
1-ethyl-2-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111931889
1-[4-[[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]methyl]phenyl]-3-propan-2-ylurea
CID 111930493
N-butyl-4-[[[ethylamino-(3-methylbutylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 110977770
1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111931939
2-[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]-N-propylacetamide;hydroiodide
CID 111931131
4-[[[[[2-(azepan-1-yl)-3-methylbutyl]amino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111937154
1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111931307
4-[[[amino(morpholin-4-yl)methylidene]amino]methyl]-N-butylbenzamide;hydroiodide
CID 111070775

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-[[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]methyl]benzamide?
The IUPAC name of N-butyl-4-[[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]methyl]benzamide (CID 111931028) is N-butyl-4-[[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]methyl]benzamide.
What is the SMILES notation for N-butyl-4-[[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]methyl]benzamide?
The canonical SMILES for N-butyl-4-[[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]methyl]benzamide is CCCCNC(=O)c1ccc(C/N=C(\NCC)NCC(C(C)C)N2CCOCC2)cc1.
What is the InChIKey of N-butyl-4-[[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]methyl]benzamide?
The InChIKey is ASTOKFMOEMKKDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41N5O2/c1-5-7-12-26-23(30)21-10-8-20(9-11-21)17-27-24(25-6-2)28-18-22(19(3)4)29-13-15-31-16-14-29/h8-11,19,22H,5-7,12-18H2,1-4H3,(H,26,30)(H2,25,27,28).
What are the key properties of N-butyl-4-[[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]methyl]benzamide?
N-butyl-4-[[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]methyl]benzamide has a molecular weight of 431.63 g/mol, XLogP of 2.63, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-[[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]methyl]benzamide is sourced from PubChem (CID 111931028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).