N-(4-carbamimidoylphenyl)-N'-[4-fluoro-3-(morpholine-4-carbonyl)phenyl]-N'-(2-hydroxyethyl)butanediamide

C24H28FN5O5 — CID 90725074

IUPACN-(4-carbamimidoylphenyl)-N'-[4-fluoro-3-(morpholine-4-carbonyl)phenyl]-N'-(2-hydroxyethyl)butanediamide
SMILES[H]/N=C(\N)c1ccc(NC(=O)CCC(=O)N(CCO)c2ccc(F)c(C(=O)N3CCOCC3)c2)cc1
InChIInChI=1S/C24H28FN5O5/c25-20-6-5-18(15-19(20)24(34)29-10-13-35-14-11-29)30(9-12-31)22(33)8-7-21(32)28-17-3-1-16(2-4-17)23(26)27/h1-6,15,31H,7-14H2,(H3,26,27)(H,28,32)
InChIKeyMBUBHONQKKRUDE-UHFFFAOYSA-N
MW485.52 g/mol
LogP1.33
Rot. Bonds9

About N-(4-carbamimidoylphenyl)-N'-[4-fluoro-3-(morpholine-4-carbonyl)phenyl]-N'-(2-hydroxyethyl)butanediamide

N-(4-carbamimidoylphenyl)-N'-[4-fluoro-3-(morpholine-4-carbonyl)phenyl]-N'-(2-hydroxyethyl)butanediamide (PubChem CID 90725074) has the molecular formula C24H28FN5O5 and a molecular weight of 485.52 g/mol. Its IUPAC name is N-(4-carbamimidoylphenyl)-N'-[4-fluoro-3-(morpholine-4-carbonyl)phenyl]-N'-(2-hydroxyethyl)butanediamide.

Molecular Properties

Compound NameN-(4-carbamimidoylphenyl)-N'-[4-fluoro-3-(morpholine-4-carbonyl)phenyl]-N'-(2-hydroxyethyl)butanediamide
PubChem CID90725074
Molecular FormulaC24H28FN5O5
Molecular Weight485.52 g/mol
Exact Mass485.21
IUPAC NameN-(4-carbamimidoylphenyl)-N'-[4-fluoro-3-(morpholine-4-carbonyl)phenyl]-N'-(2-hydroxyethyl)butanediamide
SMILES[H]/N=C(\N)c1ccc(NC(=O)CCC(=O)N(CCO)c2ccc(F)c(C(=O)N3CCOCC3)c2)cc1
InChIInChI=1S/C24H28FN5O5/c25-20-6-5-18(15-19(20)24(34)29-10-13-35-14-11-29)30(9-12-31)22(33)8-7-21(32)28-17-3-1-16(2-4-17)23(26)27/h1-6,15,31H,7-14H2,(H3,26,27)(H,28,32)
InChIKeyMBUBHONQKKRUDE-UHFFFAOYSA-N
XLogP1.33
TPSA149.05 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.52
LogP ≤ 51.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-carbamimidoylphenyl)-2-hydroxy-N'-(2-hydroxyethyl)-N'-[4-methyl-3-(pyrrolidine-1-carbonyl)phenyl]butanediamide
CID 91591128
N-(4-carbamimidoylphenyl)-N'-(2-hydroxyethyl)-N'-(2-oxo-3H-1,3-benzoxazol-6-yl)butanediamide
CID 91238810
N-(4-carbamimidoylphenyl)-N'-(3,3-dimethyl-2,2-dioxo-1H-2,1-benzothiazol-5-yl)-N'-(2-hydroxyethyl)butanediamide
CID 90685408
N-(4-carbamimidoylphenyl)-2-hydroxy-N'-(2-hydroxyethyl)-N'-(3,4,5-trifluorophenyl)butanediamide
CID 91348656
N-(4-carbamimidoylphenyl)-N'-(2-hydroxyethyl)-N'-(2-propan-2-yloxyphenyl)butanediamide
CID 90828737
N,N'-bis(4-carbamimidoylphenyl)dodecanediamide
CID 46883527
N,N'-bis(4-carbamimidoylphenyl)pentanediamide;dihydrochloride
CID 15954191
2-methoxyethyl 4-[4-(morpholine-4-carbonyl)anilino]-4-oxobutanoate
CID 17194785
ethane;(2-fluoro-5-methylphenyl)-morpholin-4-ylmethanone
CID 145081702
3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-(3,5-difluorophenyl)propanoic acid
CID 57064726
ethyl 3-[2-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]cyclopropyl]propanoate
CID 56996933
5-[4-(morpholine-4-carbonyl)anilino]-5-oxopentanoate
CID 6953068

Frequently Asked Questions

What is the IUPAC name of N-(4-carbamimidoylphenyl)-N'-[4-fluoro-3-(morpholine-4-carbonyl)phenyl]-N'-(2-hydroxyethyl)butanediamide?
The IUPAC name of N-(4-carbamimidoylphenyl)-N'-[4-fluoro-3-(morpholine-4-carbonyl)phenyl]-N'-(2-hydroxyethyl)butanediamide (CID 90725074) is N-(4-carbamimidoylphenyl)-N'-[4-fluoro-3-(morpholine-4-carbonyl)phenyl]-N'-(2-hydroxyethyl)butanediamide.
What is the SMILES notation for N-(4-carbamimidoylphenyl)-N'-[4-fluoro-3-(morpholine-4-carbonyl)phenyl]-N'-(2-hydroxyethyl)butanediamide?
The canonical SMILES for N-(4-carbamimidoylphenyl)-N'-[4-fluoro-3-(morpholine-4-carbonyl)phenyl]-N'-(2-hydroxyethyl)butanediamide is [H]/N=C(\N)c1ccc(NC(=O)CCC(=O)N(CCO)c2ccc(F)c(C(=O)N3CCOCC3)c2)cc1.
What is the InChIKey of N-(4-carbamimidoylphenyl)-N'-[4-fluoro-3-(morpholine-4-carbonyl)phenyl]-N'-(2-hydroxyethyl)butanediamide?
The InChIKey is MBUBHONQKKRUDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN5O5/c25-20-6-5-18(15-19(20)24(34)29-10-13-35-14-11-29)30(9-12-31)22(33)8-7-21(32)28-17-3-1-16(2-4-17)23(26)27/h1-6,15,31H,7-14H2,(H3,26,27)(H,28,32).
What are the key properties of N-(4-carbamimidoylphenyl)-N'-[4-fluoro-3-(morpholine-4-carbonyl)phenyl]-N'-(2-hydroxyethyl)butanediamide?
N-(4-carbamimidoylphenyl)-N'-[4-fluoro-3-(morpholine-4-carbonyl)phenyl]-N'-(2-hydroxyethyl)butanediamide has a molecular weight of 485.52 g/mol, XLogP of 1.33, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-carbamimidoylphenyl)-N'-[4-fluoro-3-(morpholine-4-carbonyl)phenyl]-N'-(2-hydroxyethyl)butanediamide is sourced from PubChem (CID 90725074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).