N-[4-bromo-2-[[(2-hydrazinyl-2-oxoethyl)amino]-phenylmethyl]phenyl]-3-morpholin-4-ylpropanamide

C22H28BrN5O3 — CID 2870331

IUPACN-[4-bromo-2-[[(2-hydrazinyl-2-oxoethyl)amino]-phenylmethyl]phenyl]-3-morpholin-4-ylpropanamide
SMILESNNC(=O)CNC(c1ccccc1)c1cc(Br)ccc1NC(=O)CCN1CCOCC1
InChIInChI=1S/C22H28BrN5O3/c23-17-6-7-19(26-20(29)8-9-28-10-12-31-13-11-28)18(14-17)22(25-15-21(30)27-24)16-4-2-1-3-5-16/h1-7,14,22,25H,8-13,15,24H2,(H,26,29)(H,27,30)
InChIKeyQVMZLLLNHPRRCY-UHFFFAOYSA-N
MW490.40 g/mol
LogP1.78
Rot. Bonds9

About N-[4-bromo-2-[[(2-hydrazinyl-2-oxoethyl)amino]-phenylmethyl]phenyl]-3-morpholin-4-ylpropanamide

N-[4-bromo-2-[[(2-hydrazinyl-2-oxoethyl)amino]-phenylmethyl]phenyl]-3-morpholin-4-ylpropanamide (PubChem CID 2870331) has the molecular formula C22H28BrN5O3 and a molecular weight of 490.40 g/mol. Its IUPAC name is N-[4-bromo-2-[[(2-hydrazinyl-2-oxoethyl)amino]-phenylmethyl]phenyl]-3-morpholin-4-ylpropanamide.

Molecular Properties

Compound NameN-[4-bromo-2-[[(2-hydrazinyl-2-oxoethyl)amino]-phenylmethyl]phenyl]-3-morpholin-4-ylpropanamide
PubChem CID2870331
Molecular FormulaC22H28BrN5O3
Molecular Weight490.40 g/mol
Exact Mass489.14
IUPAC NameN-[4-bromo-2-[[(2-hydrazinyl-2-oxoethyl)amino]-phenylmethyl]phenyl]-3-morpholin-4-ylpropanamide
SMILESNNC(=O)CNC(c1ccccc1)c1cc(Br)ccc1NC(=O)CCN1CCOCC1
InChIInChI=1S/C22H28BrN5O3/c23-17-6-7-19(26-20(29)8-9-28-10-12-31-13-11-28)18(14-17)22(25-15-21(30)27-24)16-4-2-1-3-5-16/h1-7,14,22,25H,8-13,15,24H2,(H,26,29)(H,27,30)
InChIKeyQVMZLLLNHPRRCY-UHFFFAOYSA-N
XLogP1.78
TPSA108.72 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.40
LogP ≤ 51.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[(R)-[5-bromo-2-[(2-morpholin-4-ylacetyl)amino]phenyl]-phenylmethyl]amino]acetate
CID 1116695
methyl 2-[[[5-bromo-2-(3-chloropropanoylamino)phenyl]-phenylmethyl]amino]acetate
CID 3108120
N-[4-chloro-2-[[(2-hydrazinyl-2-oxoethyl)amino]-phenylmethyl]phenyl]acetamide
CID 3780295
methyl 2-[[(S)-(2-acetamido-5-bromophenyl)-phenylmethyl]amino]acetate
CID 1373152
N-[4-chloro-2-[(S)-[(2-hydrazinyl-2-oxoethyl)amino]-phenylmethyl]phenyl]benzamide
CID 1162893
N-(2-fluorophenyl)-3-morpholin-4-ylpropanamide
CID 575001
N-(2-aminophenyl)-3-(1,4-oxazepan-4-yl)propanamide
CID 55151809
N-(4-amino-2-chlorophenyl)-3-(1,4-oxazepan-4-yl)propanamide
CID 62986506
N-(4-bromo-2-methylphenyl)-3-(2-morpholin-4-ylethylamino)propanamide
CID 109016834
methyl 2-[[[5-bromo-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]phenyl]-phenylmethyl]amino]acetate
CID 3108128
N-(4-bromo-2-fluorophenyl)-3-[4-(oxolan-3-yl)piperazin-1-yl]propanamide
CID 71846087
methyl 2-[[(R)-[5-bromo-2-[(2-bromobenzoyl)amino]phenyl]-phenylmethyl]amino]acetate
CID 1354248

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-2-[[(2-hydrazinyl-2-oxoethyl)amino]-phenylmethyl]phenyl]-3-morpholin-4-ylpropanamide?
The IUPAC name of N-[4-bromo-2-[[(2-hydrazinyl-2-oxoethyl)amino]-phenylmethyl]phenyl]-3-morpholin-4-ylpropanamide (CID 2870331) is N-[4-bromo-2-[[(2-hydrazinyl-2-oxoethyl)amino]-phenylmethyl]phenyl]-3-morpholin-4-ylpropanamide.
What is the SMILES notation for N-[4-bromo-2-[[(2-hydrazinyl-2-oxoethyl)amino]-phenylmethyl]phenyl]-3-morpholin-4-ylpropanamide?
The canonical SMILES for N-[4-bromo-2-[[(2-hydrazinyl-2-oxoethyl)amino]-phenylmethyl]phenyl]-3-morpholin-4-ylpropanamide is NNC(=O)CNC(c1ccccc1)c1cc(Br)ccc1NC(=O)CCN1CCOCC1.
What is the InChIKey of N-[4-bromo-2-[[(2-hydrazinyl-2-oxoethyl)amino]-phenylmethyl]phenyl]-3-morpholin-4-ylpropanamide?
The InChIKey is QVMZLLLNHPRRCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BrN5O3/c23-17-6-7-19(26-20(29)8-9-28-10-12-31-13-11-28)18(14-17)22(25-15-21(30)27-24)16-4-2-1-3-5-16/h1-7,14,22,25H,8-13,15,24H2,(H,26,29)(H,27,30).
What are the key properties of N-[4-bromo-2-[[(2-hydrazinyl-2-oxoethyl)amino]-phenylmethyl]phenyl]-3-morpholin-4-ylpropanamide?
N-[4-bromo-2-[[(2-hydrazinyl-2-oxoethyl)amino]-phenylmethyl]phenyl]-3-morpholin-4-ylpropanamide has a molecular weight of 490.40 g/mol, XLogP of 1.78, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-2-[[(2-hydrazinyl-2-oxoethyl)amino]-phenylmethyl]phenyl]-3-morpholin-4-ylpropanamide is sourced from PubChem (CID 2870331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).