N-[4-bromo-2-[(S)-[(2-hydrazinyl-2-oxoethyl)amino]-phenylmethyl]phenyl]-4-methoxybenzamide

C23H23BrN4O3 — CID 1162899

IUPACN-[4-bromo-2-[(S)-[(2-hydrazinyl-2-oxoethyl)amino]-phenylmethyl]phenyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(Br)cc2[C@@H](NCC(=O)NN)c2ccccc2)cc1
InChIInChI=1S/C23H23BrN4O3/c1-31-18-10-7-16(8-11-18)23(30)27-20-12-9-17(24)13-19(20)22(26-14-21(29)28-25)15-5-3-2-4-6-15/h2-13,22,26H,14,25H2,1H3,(H,27,30)(H,28,29)/t22-/m0/s1
InChIKeyICLUSXDBEHEPCN-QFIPXVFZSA-N
MW483.37 g/mol
LogP3.38
Rot. Bonds8

About N-[4-bromo-2-[(S)-[(2-hydrazinyl-2-oxoethyl)amino]-phenylmethyl]phenyl]-4-methoxybenzamide

N-[4-bromo-2-[(S)-[(2-hydrazinyl-2-oxoethyl)amino]-phenylmethyl]phenyl]-4-methoxybenzamide (PubChem CID 1162899) has the molecular formula C23H23BrN4O3 and a molecular weight of 483.37 g/mol. Its IUPAC name is N-[4-bromo-2-[(S)-[(2-hydrazinyl-2-oxoethyl)amino]-phenylmethyl]phenyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[4-bromo-2-[(S)-[(2-hydrazinyl-2-oxoethyl)amino]-phenylmethyl]phenyl]-4-methoxybenzamide
PubChem CID1162899
Molecular FormulaC23H23BrN4O3
Molecular Weight483.37 g/mol
Exact Mass482.10
IUPAC NameN-[4-bromo-2-[(S)-[(2-hydrazinyl-2-oxoethyl)amino]-phenylmethyl]phenyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(Br)cc2[C@@H](NCC(=O)NN)c2ccccc2)cc1
InChIInChI=1S/C23H23BrN4O3/c1-31-18-10-7-16(8-11-18)23(30)27-20-12-9-17(24)13-19(20)22(26-14-21(29)28-25)15-5-3-2-4-6-15/h2-13,22,26H,14,25H2,1H3,(H,27,30)(H,28,29)/t22-/m0/s1
InChIKeyICLUSXDBEHEPCN-QFIPXVFZSA-N
XLogP3.38
TPSA105.48 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.37
LogP ≤ 53.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

N-[4-chloro-2-[(S)-[(2-hydrazinyl-2-oxoethyl)amino]-phenylmethyl]phenyl]benzamide
CID 1162893
N-[4-chloro-2-[(R)-[(2-hydrazinyl-2-oxoethyl)amino]-phenylmethyl]phenyl]benzamide
CID 1162895
methyl 2-[[(S)-(2-acetamido-5-bromophenyl)-phenylmethyl]amino]acetate
CID 1373152
methyl 2-[[(R)-[5-bromo-2-[(2-bromobenzoyl)amino]phenyl]-phenylmethyl]amino]acetate
CID 1354248
methyl 2-[[(S)-[5-bromo-2-[(2-bromobenzoyl)amino]phenyl]-phenylmethyl]amino]acetate
CID 1354246
ethyl 2-[[(S)-[5-bromo-2-[(3-chlorobenzoyl)amino]phenyl]-phenylmethyl]amino]acetate
CID 1373172
N-[4-bromo-2-[[(2-hydrazinyl-2-oxoethyl)amino]-phenylmethyl]phenyl]-3-morpholin-4-ylpropanamide
CID 2870331
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-[[[5-bromo-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]phenyl]-phenylmethyl]amino]acetate
CID 3108128
2-[[(R)-[5-bromo-2-[(4-methoxyphenyl)methylideneamino]phenyl]-phenylmethyl]amino]acetic acid
CID 27013660
3-bromo-N-[2-[[(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl]benzamide
CID 17435888

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-2-[(S)-[(2-hydrazinyl-2-oxoethyl)amino]-phenylmethyl]phenyl]-4-methoxybenzamide?
The IUPAC name of N-[4-bromo-2-[(S)-[(2-hydrazinyl-2-oxoethyl)amino]-phenylmethyl]phenyl]-4-methoxybenzamide (CID 1162899) is N-[4-bromo-2-[(S)-[(2-hydrazinyl-2-oxoethyl)amino]-phenylmethyl]phenyl]-4-methoxybenzamide.
What is the SMILES notation for N-[4-bromo-2-[(S)-[(2-hydrazinyl-2-oxoethyl)amino]-phenylmethyl]phenyl]-4-methoxybenzamide?
The canonical SMILES for N-[4-bromo-2-[(S)-[(2-hydrazinyl-2-oxoethyl)amino]-phenylmethyl]phenyl]-4-methoxybenzamide is COc1ccc(C(=O)Nc2ccc(Br)cc2[C@@H](NCC(=O)NN)c2ccccc2)cc1.
What is the InChIKey of N-[4-bromo-2-[(S)-[(2-hydrazinyl-2-oxoethyl)amino]-phenylmethyl]phenyl]-4-methoxybenzamide?
The InChIKey is ICLUSXDBEHEPCN-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H23BrN4O3/c1-31-18-10-7-16(8-11-18)23(30)27-20-12-9-17(24)13-19(20)22(26-14-21(29)28-25)15-5-3-2-4-6-15/h2-13,22,26H,14,25H2,1H3,(H,27,30)(H,28,29)/t22-/m0/s1.
What are the key properties of N-[4-bromo-2-[(S)-[(2-hydrazinyl-2-oxoethyl)amino]-phenylmethyl]phenyl]-4-methoxybenzamide?
N-[4-bromo-2-[(S)-[(2-hydrazinyl-2-oxoethyl)amino]-phenylmethyl]phenyl]-4-methoxybenzamide has a molecular weight of 483.37 g/mol, XLogP of 3.38, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-2-[(S)-[(2-hydrazinyl-2-oxoethyl)amino]-phenylmethyl]phenyl]-4-methoxybenzamide is sourced from PubChem (CID 1162899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).