N-[[4-(4-chlorobenzoyl)morpholin-3-yl]methyl]-4-(N'-methylcarbamimidoyl)benzamide

C21H23ClN4O3 — CID 130179943

IUPACN-[[4-(4-chlorobenzoyl)morpholin-3-yl]methyl]-4-(N'-methylcarbamimidoyl)benzamide
SMILESC/N=C(\N)c1ccc(C(=O)NCC2COCCN2C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H23ClN4O3/c1-24-19(23)14-2-4-15(5-3-14)20(27)25-12-18-13-29-11-10-26(18)21(28)16-6-8-17(22)9-7-16/h2-9,18H,10-13H2,1H3,(H2,23,24)(H,25,27)
InChIKeyZKWKZXYSVDZBGY-UHFFFAOYSA-N
MW414.89 g/mol
LogP1.95
Rot. Bonds5

About N-[[4-(4-chlorobenzoyl)morpholin-3-yl]methyl]-4-(N'-methylcarbamimidoyl)benzamide

N-[[4-(4-chlorobenzoyl)morpholin-3-yl]methyl]-4-(N'-methylcarbamimidoyl)benzamide (PubChem CID 130179943) has the molecular formula C21H23ClN4O3 and a molecular weight of 414.89 g/mol. Its IUPAC name is N-[[4-(4-chlorobenzoyl)morpholin-3-yl]methyl]-4-(N'-methylcarbamimidoyl)benzamide.

Molecular Properties

Compound NameN-[[4-(4-chlorobenzoyl)morpholin-3-yl]methyl]-4-(N'-methylcarbamimidoyl)benzamide
PubChem CID130179943
Molecular FormulaC21H23ClN4O3
Molecular Weight414.89 g/mol
Exact Mass414.15
IUPAC NameN-[[4-(4-chlorobenzoyl)morpholin-3-yl]methyl]-4-(N'-methylcarbamimidoyl)benzamide
SMILESC/N=C(\N)c1ccc(C(=O)NCC2COCCN2C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H23ClN4O3/c1-24-19(23)14-2-4-15(5-3-14)20(27)25-12-18-13-29-11-10-26(18)21(28)16-6-8-17(22)9-7-16/h2-9,18H,10-13H2,1H3,(H2,23,24)(H,25,27)
InChIKeyZKWKZXYSVDZBGY-UHFFFAOYSA-N
XLogP1.95
TPSA97.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.89
LogP ≤ 51.95
H-Bond Donors ≤ 52
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-[[4-(4-fluorobenzoyl)morpholin-3-yl]methyl]-4-(N'-methylcarbamimidoyl)benzamide
CID 130180214
N-[[4-(3-chlorobenzoyl)morpholin-3-yl]methyl]-4-[N'-(2,2,2-trifluoroacetyl)carbamimidoyl]benzamide
CID 130179814
N-[[(3R)-4-(oxane-4-carbonyl)morpholin-3-yl]methyl]-4-[N'-(2,2,2-trifluoroacetyl)carbamimidoyl]benzamide
CID 130180043
[3-(methylaminomethyl)morpholin-4-yl]-pyridin-4-ylmethanone
CID 115270933
tert-butyl 3-(benzamidomethyl)morpholine-4-carboxylate
CID 135183986
[4-(aminomethyl)phenyl]-(3-ethylmorpholin-4-yl)methanone
CID 43611605
N-[(4-chlorophenyl)methyl]-4-(morpholine-4-carbonyl)benzamide
CID 109045422
(4-chlorophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119650883
4-[(3S)-3-(2-methylpropyl)morpholine-4-carbonyl]benzoic acid
CID 124681978
4-[3-(1-methylpyrrolidin-2-yl)morpholine-4-carbonyl]benzamide
CID 122141657
4-chloro-N-(oxan-4-ylmethyl)benzamide
CID 110736386
2-(4-chlorophenyl)-N-[4-(3-methylmorpholine-4-carbonyl)phenyl]acetamide
CID 110352615

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-chlorobenzoyl)morpholin-3-yl]methyl]-4-(N'-methylcarbamimidoyl)benzamide?
The IUPAC name of N-[[4-(4-chlorobenzoyl)morpholin-3-yl]methyl]-4-(N'-methylcarbamimidoyl)benzamide (CID 130179943) is N-[[4-(4-chlorobenzoyl)morpholin-3-yl]methyl]-4-(N'-methylcarbamimidoyl)benzamide.
What is the SMILES notation for N-[[4-(4-chlorobenzoyl)morpholin-3-yl]methyl]-4-(N'-methylcarbamimidoyl)benzamide?
The canonical SMILES for N-[[4-(4-chlorobenzoyl)morpholin-3-yl]methyl]-4-(N'-methylcarbamimidoyl)benzamide is C/N=C(\N)c1ccc(C(=O)NCC2COCCN2C(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of N-[[4-(4-chlorobenzoyl)morpholin-3-yl]methyl]-4-(N'-methylcarbamimidoyl)benzamide?
The InChIKey is ZKWKZXYSVDZBGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O3/c1-24-19(23)14-2-4-15(5-3-14)20(27)25-12-18-13-29-11-10-26(18)21(28)16-6-8-17(22)9-7-16/h2-9,18H,10-13H2,1H3,(H2,23,24)(H,25,27).
What are the key properties of N-[[4-(4-chlorobenzoyl)morpholin-3-yl]methyl]-4-(N'-methylcarbamimidoyl)benzamide?
N-[[4-(4-chlorobenzoyl)morpholin-3-yl]methyl]-4-(N'-methylcarbamimidoyl)benzamide has a molecular weight of 414.89 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-chlorobenzoyl)morpholin-3-yl]methyl]-4-(N'-methylcarbamimidoyl)benzamide is sourced from PubChem (CID 130179943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).